9-[(2R)-1-[(1R,4aS,8aR)-4a-hydroxy-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one

C31H35NO5 — CID 40824671

About 9-[(2R)-1-[(1R,4aS,8aR)-4a-hydroxy-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one

9-[(2R)-1-[(1R,4aS,8aR)-4a-hydroxy-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one (PubChem CID 40824671) has the molecular formula C31H35NO5 and a molecular weight of 501.62 g/mol. Its IUPAC name is 9-[(2R)-1-[(1R,4aS,8aR)-4a-hydroxy-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one.

Molecular Properties

• Compound Name: 9-[(2R)-1-[(1R,4aS,8aR)-4a-hydroxy-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
• PubChem CID: 40824671
• Molecular Formula: C31H35NO5
• Molecular Weight: 501.62 g/mol
• Exact Mass: 501.25
• IUPAC Name: 9-[(2R)-1-[(1R,4aS,8aR)-4a-hydroxy-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
• SMILES: Cc1cc(O[C@H](C)C(=O)N2CC[C@@]3(O)CCCC[C@@H]3[C@@H]2c2ccccc2)c2c3c(c(=O)oc2c1)CCC3
• InChI: InChI=1S/C31H35NO5/c1-19-17-25(27-22-11-8-12-23(22)30(34)37-26(27)18-19)36-20(2)29(33)32-16-15-31(35)14-7-6-13-24(31)28(32)21-9-4-3-5-10-21/h3-5,9-10,17-18,20,24,28,35H,6-8,11-16H2,1-2H3/t20-,24-,28+,31+/m1/s1
• InChIKey: BWQNNIAILQPYSH-WYFALGAESA-N
• XLogP: 5.25
• TPSA: 79.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.62
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[(2R)-1-[(1R,4aS,8aR)-4a-hydroxy-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?

The IUPAC name of 9-[(2R)-1-[(1R,4aS,8aR)-4a-hydroxy-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one (CID 40824671) is 9-[(2R)-1-[(1R,4aS,8aR)-4a-hydroxy-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one.

What is the SMILES notation for 9-[(2R)-1-[(1R,4aS,8aR)-4a-hydroxy-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?

The canonical SMILES for 9-[(2R)-1-[(1R,4aS,8aR)-4a-hydroxy-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one is Cc1cc(O[C@H](C)C(=O)N2CC[C@@]3(O)CCCC[C@@H]3[C@@H]2c2ccccc2)c2c3c(c(=O)oc2c1)CCC3.

What is the InChIKey of 9-[(2R)-1-[(1R,4aS,8aR)-4a-hydroxy-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?

The InChIKey is BWQNNIAILQPYSH-WYFALGAESA-N. The full InChI is InChI=1S/C31H35NO5/c1-19-17-25(27-22-11-8-12-23(22)30(34)37-26(27)18-19)36-20(2)29(33)32-16-15-31(35)14-7-6-13-24(31)28(32)21-9-4-3-5-10-21/h3-5,9-10,17-18,20,24,28,35H,6-8,11-16H2,1-2H3/t20-,24-,28+,31+/m1/s1.

What are the key properties of 9-[(2R)-1-[(1R,4aS,8aR)-4a-hydroxy-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?

9-[(2R)-1-[(1R,4aS,8aR)-4a-hydroxy-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one has a molecular weight of 501.62 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(2R)-1-[(1R,4aS,8aR)-4a-hydroxy-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-7-methyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one is sourced from PubChem (CID 40824671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).