(3aR,8aR)-(-)-4,4,8,8-Tetrakis(3,5-dimethylphenyl)tetrahydro-2,2-dimethyl-6-phenyl-1,3-dioxolo[4,5-e]dioxaphosphepin

Catalog Number	ACM1019840960
CAS	1019840-96-0
Synonyms	4,4,8,8-Tetrakis(3,5-dimethylphenyl)-2,2-dimethyl-6-phenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine
IUPAC Name	(3aR,8aR)-4,4,8,8-tetrakis(3,5-dimethylphenyl)-2,2-dimethyl-6-phenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine
Molecular Weight	684.84
Molecular Formula	C45H49O4P
InChI	DDFDBVZPMGPWLR-NCRNUEESSA-N
InChI Key	InChI=1S/C45H49O4P/c1-28-16-29(2)21-36(20-28)44(37-22-30(3)17-31(4)23-37)41-42(47-43(9,10)46-41)45(38-24-32(5)18-33(6)25-38,39-26-34(7)19-35(8)27-39)49-50(48-44)40-14-12-11-13-15-40/h11-27,41-42H,1-10H3/t41-,42-/m1/s1
Boiling Point	717.8±60.0 °C(Predicted)
Melting Point	116-130 °C(decomp)
Purity	98%
Appearance	Solid
Isomeric SMILES	CC1=CC(=CC(=C1)C2([C@H]3[C@H](C(OP(O2)C4=CC=CC=C4)(C5=CC(=CC(=C5)C)C)C6=CC(=CC(=C6)C)C)OC(O3)(C)C)C7=CC(=CC(=C7)C)C)C

Q&A

What is the molecular weight of (3aR,8aR)-(-)-4,4,8,8-tetrakis(3,5-dimethylphenyl)tetrahydro-2,2-dimethyl-6-phenyl-1,3-dioxolo[4,5-e]dioxaphosphepin?

The molecular weight is 684.8g/mol.

How many heavy atoms are present in (3aR,8aR)-(-)-4,4,8,8-Tetrakis(3,5-dimethylphenyl)tetrahydro-2,2-dimethyl-6-phenyl-1,3-dioxolo[4,5-e]dioxaphosphepin?

There are 50 heavy atoms.

What is the Canonical SMILES representation of (3aR,8aR)-(-)-4,4,8,8-Tetrakis(3,5-dimethylphenyl)tetrahydro-2,2-dimethyl-6-phenyl-1,3-dioxolo[4,5-e]dioxaphosphepin?

CC1=CC(=CC(=C1)C2(C3C(C(OP(O2)C4=CC=CC=C4)(C5=CC(=CC(=C5)C)C)C6=CC(=CC(=C6)C)C)OC(O3)(C)C)C7=CC(=CC(=C7)C)C)C

How many rotatable bonds are present in (3aR,8aR)-(-)-4,4,8,8-Tetrakis(3,5-dimethylphenyl)tetrahydro-2,2-dimethyl-6-phenyl-1,3-dioxolo[4,5-e]dioxaphosphepin?

There are 5 rotatable bonds.

What is the XLogP3 value of (3aR,8aR)-(-)-4,4,8,8-Tetrakis(3,5-dimethylphenyl)tetrahydro-2,2-dimethyl-6-phenyl-1,3-dioxolo[4,5-e]dioxaphosphepin?

The XLogP3 value is 10.6.

What is the IUPAC Name of (3aR,8aR)-(-)-4,4,8,8-Tetrakis(3,5-dimethylphenyl)tetrahydro-2,2-dimethyl-6-phenyl-1,3-dioxolo[4,5-e]dioxaphosphepin?

(3aR,8aR)-4,4,8,8-tetrakis(3,5-dimethylphenyl)-2,2-dimethyl-6-phenyl-3a,8a-dihydro-[1,3]dioxolo[4,5-e][1,3,2]dioxaphosphepine.

What is the InChIKey of (3aR,8aR)-(-)-4,4,8,8-Tetrakis(3,5-dimethylphenyl)tetrahydro-2,2-dimethyl-6-phenyl-1,3-dioxolo[4,5-e]dioxaphosphepin?

DDFDBVZPMGPWLR-NCRNUEESSA-N

How many hydrogen bond acceptors are in (3aR,8aR)-(-)-4,4,8,8-Tetrakis(3,5-dimethylphenyl)tetrahydro-2,2-dimethyl-6-phenyl-1,3-dioxolo[4,5-e]dioxaphosphepin?

There are 4 hydrogen bond acceptors.

What is the complexity of the computed properties of (3aR,8aR)-(-)-4,4,8,8-Tetrakis(3,5-dimethylphenyl)tetrahydro-2,2-dimethyl-6-phenyl-1,3-dioxolo[4,5-e]dioxaphosphepin?

The complexity is 966.

What is the Isomeric SMILES representation of (3aR,8aR)-(-)-4,4,8,8-Tetrakis(3,5-dimethylphenyl)tetrahydro-2,2-dimethyl-6-phenyl-1,3-dioxolo[4,5-e]dioxaphosphepin?

CC1=CC(=CC(=C1)C2([C@H]3[C@H](C(OP(O2)C4=CC=CC=C4)(C5=CC(=CC(=C5)C)C)C6=CC(=CC(=C6)C)C)OC(O3)(C)C)C7=CC(=CC(=C7)C)C)C