1-((11bS)-8,9,10,11,12,13,14,15-Octahydrodinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin-4-yl)pyrrolidine

Catalog Number	ACM625090995
CAS	625090-99-5
Structure
Synonyms	Pyrrolidine, 1-[(11bS)-8,9,10,11,12,13,14,15-octahydrodinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin-4-yl]- (9CI)
IUPAC Name	1-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),9,16,18(23)-hexaen-13-yl)pyrrolidine
Molecular Weight	393.47
Molecular Formula	C24H28NO2P
InChI	IPPGHIOZFPVFGC-UHFFFAOYSA-N
InChI Key	InChI=1S/C24H28NO2P/c1-3-9-19-17(7-1)11-13-21-23(19)24-20-10-4-2-8-18(20)12-14-22(24)27-28(26-21)25-15-5-6-16-25/h11-14H,1-10,15-16H2
Boiling Point	561.9±60.0 °C(Predicted)
Melting Point	67 °C
Purity	97%
Isomeric SMILES	C1CCC2=C(C1)C=CC3=C2C4=C(C=CC5=C4CCCC5)OP(O3)N6CCCC6
pKa	2?+-.0.20(Predicted)

Q&A

What is the molecular formula of the compound?

The molecular formula of the compound is C24H28NO2P.

What is the molecular weight of the compound?

The molecular weight of the compound is 393.5g/mol.

What is the Canonical SMILES notation of the compound?

The Canonical SMILES notation of the compound is C1CCC2=C(C1)C=CC3=C2C4=C(C=CC5=C4CCCC5)OP(O3)N6CCCC6.

How many heavy atoms are present in the compound?

There are 28 heavy atoms present in the compound.

What is the computed XLogP3 value of the compound?

The computed XLogP3 value of the compound is 6.8.

What is the name of the compound according to IUPAC nomenclature?

The IUPAC name of the compound is 1-(12,14-dioxa-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3(8),9,16,18(23)-hexaen-13-yl)pyrrolidine.

What is the exact mass of the compound?

The exact mass of the compound is 393.18576613.

How many covalently-bonded units are present in the compound?

There is 1 covalently-bonded unit present in the compound.

How many hydrogen bond acceptors are there in the compound?

There are 3 hydrogen bond acceptors in the compound.

What is the InChIKey of the compound?

The InChIKey of the compound is IPPGHIOZFPVFGC-UHFFFAOYSA-N.