6-[3-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-oxopropyl]-5-methyl-3-(4-phenylphenyl)furo[3,2-g]chromen-7-one

C36H35NO5 — CID 6998127

IUPAC6-[3-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-oxopropyl]-5-methyl-3-(4-phenylphenyl)furo[3,2-g]chromen-7-one
SMILESCc1c(CCC(=O)N2CC[C@@]3(O)CCCC[C@@H]3C2)c(=O)oc2cc3occ(-c4ccc(-c5ccccc5)cc4)c3cc12
InChIInChI=1S/C36H35NO5/c1-23-28(14-15-34(38)37-18-17-36(40)16-6-5-9-27(36)21-37)35(39)42-33-20-32-30(19-29(23)33)31(22-41-32)26-12-10-25(11-13-26)24-7-3-2-4-8-24/h2-4,7-8,10-13,19-20,22,27,40H,5-6,9,14-18,21H2,1H3/t27-,36+/m1/s1
InChIKeyRLKJYBFXUNJOPR-YHZWMNSLSA-N
MW561.68 g/mol
LogP7.27
Rot. Bonds5

About 6-[3-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-oxopropyl]-5-methyl-3-(4-phenylphenyl)furo[3,2-g]chromen-7-one

6-[3-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-oxopropyl]-5-methyl-3-(4-phenylphenyl)furo[3,2-g]chromen-7-one (PubChem CID 6998127) has the molecular formula C36H35NO5 and a molecular weight of 561.68 g/mol. Its IUPAC name is 6-[3-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-oxopropyl]-5-methyl-3-(4-phenylphenyl)furo[3,2-g]chromen-7-one.

Molecular Properties

Compound Name6-[3-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-oxopropyl]-5-methyl-3-(4-phenylphenyl)furo[3,2-g]chromen-7-one
PubChem CID6998127
Molecular FormulaC36H35NO5
Molecular Weight561.68 g/mol
Exact Mass561.25
IUPAC Name6-[3-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-oxopropyl]-5-methyl-3-(4-phenylphenyl)furo[3,2-g]chromen-7-one
SMILESCc1c(CCC(=O)N2CC[C@@]3(O)CCCC[C@@H]3C2)c(=O)oc2cc3occ(-c4ccc(-c5ccccc5)cc4)c3cc12
InChIInChI=1S/C36H35NO5/c1-23-28(14-15-34(38)37-18-17-36(40)16-6-5-9-27(36)21-37)35(39)42-33-20-32-30(19-29(23)33)31(22-41-32)26-12-10-25(11-13-26)24-7-3-2-4-8-24/h2-4,7-8,10-13,19-20,22,27,40H,5-6,9,14-18,21H2,1H3/t27-,36+/m1/s1
InChIKeyRLKJYBFXUNJOPR-YHZWMNSLSA-N
XLogP7.27
TPSA83.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.68
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 6-[3-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-oxopropyl]-5-methyl-3-(4-phenylphenyl)furo[3,2-g]chromen-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-oxopropyl]-5-methyl-3-(4-phenylphenyl)furo[3,2-g]chromen-7-one?
The IUPAC name of 6-[3-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-oxopropyl]-5-methyl-3-(4-phenylphenyl)furo[3,2-g]chromen-7-one (CID 6998127) is 6-[3-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-oxopropyl]-5-methyl-3-(4-phenylphenyl)furo[3,2-g]chromen-7-one.
What is the SMILES notation for 6-[3-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-oxopropyl]-5-methyl-3-(4-phenylphenyl)furo[3,2-g]chromen-7-one?
The canonical SMILES for 6-[3-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-oxopropyl]-5-methyl-3-(4-phenylphenyl)furo[3,2-g]chromen-7-one is Cc1c(CCC(=O)N2CC[C@@]3(O)CCCC[C@@H]3C2)c(=O)oc2cc3occ(-c4ccc(-c5ccccc5)cc4)c3cc12.
What is the InChIKey of 6-[3-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-oxopropyl]-5-methyl-3-(4-phenylphenyl)furo[3,2-g]chromen-7-one?
The InChIKey is RLKJYBFXUNJOPR-YHZWMNSLSA-N. The full InChI is InChI=1S/C36H35NO5/c1-23-28(14-15-34(38)37-18-17-36(40)16-6-5-9-27(36)21-37)35(39)42-33-20-32-30(19-29(23)33)31(22-41-32)26-12-10-25(11-13-26)24-7-3-2-4-8-24/h2-4,7-8,10-13,19-20,22,27,40H,5-6,9,14-18,21H2,1H3/t27-,36+/m1/s1.
What are the key properties of 6-[3-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-oxopropyl]-5-methyl-3-(4-phenylphenyl)furo[3,2-g]chromen-7-one?
6-[3-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-oxopropyl]-5-methyl-3-(4-phenylphenyl)furo[3,2-g]chromen-7-one has a molecular weight of 561.68 g/mol, XLogP of 7.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-oxopropyl]-5-methyl-3-(4-phenylphenyl)furo[3,2-g]chromen-7-one is sourced from PubChem (CID 6998127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).