1-[(2R)-1-[(1R,4aR,8aR)-4a-hydroxy-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-3-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one

C32H37NO5 — CID 40824369

About 1-[(2R)-1-[(1R,4aR,8aR)-4a-hydroxy-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-3-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one

1-[(2R)-1-[(1R,4aR,8aR)-4a-hydroxy-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-3-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (PubChem CID 40824369) has the molecular formula C32H37NO5 and a molecular weight of 515.65 g/mol. Its IUPAC name is 1-[(2R)-1-[(1R,4aR,8aR)-4a-hydroxy-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-3-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.

Molecular Properties

• Compound Name: 1-[(2R)-1-[(1R,4aR,8aR)-4a-hydroxy-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-3-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
• PubChem CID: 40824369
• Molecular Formula: C32H37NO5
• Molecular Weight: 515.65 g/mol
• Exact Mass: 515.27
• IUPAC Name: 1-[(2R)-1-[(1R,4aR,8aR)-4a-hydroxy-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-3-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
• SMILES: Cc1cc(O[C@H](C)C(=O)N2CC[C@]3(O)CCCC[C@@H]3[C@@H]2c2ccccc2)c2c3c(c(=O)oc2c1)CCCC3
• InChI: InChI=1S/C32H37NO5/c1-20-18-26(28-23-12-6-7-13-24(23)31(35)38-27(28)19-20)37-21(2)30(34)33-17-16-32(36)15-9-8-14-25(32)29(33)22-10-4-3-5-11-22/h3-5,10-11,18-19,21,25,29,36H,6-9,12-17H2,1-2H3/t21-,25-,29+,32-/m1/s1
• InChIKey: MXJCHXNNLAHDRC-SVJOZMDXSA-N
• XLogP: 5.64
• TPSA: 79.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.65
LogP ≤ 5	5.64
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 1-[(2R)-1-[(1R,4aR,8aR)-4a-hydroxy-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-3-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?

The IUPAC name of 1-[(2R)-1-[(1R,4aR,8aR)-4a-hydroxy-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-3-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (CID 40824369) is 1-[(2R)-1-[(1R,4aR,8aR)-4a-hydroxy-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-3-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.

What is the SMILES notation for 1-[(2R)-1-[(1R,4aR,8aR)-4a-hydroxy-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-3-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?

The canonical SMILES for 1-[(2R)-1-[(1R,4aR,8aR)-4a-hydroxy-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-3-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is Cc1cc(O[C@H](C)C(=O)N2CC[C@]3(O)CCCC[C@@H]3[C@@H]2c2ccccc2)c2c3c(c(=O)oc2c1)CCCC3.

What is the InChIKey of 1-[(2R)-1-[(1R,4aR,8aR)-4a-hydroxy-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-3-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?

The InChIKey is MXJCHXNNLAHDRC-SVJOZMDXSA-N. The full InChI is InChI=1S/C32H37NO5/c1-20-18-26(28-23-12-6-7-13-24(23)31(35)38-27(28)19-20)37-21(2)30(34)33-17-16-32(36)15-9-8-14-25(32)29(33)22-10-4-3-5-11-22/h3-5,10-11,18-19,21,25,29,36H,6-9,12-17H2,1-2H3/t21-,25-,29+,32-/m1/s1.

What are the key properties of 1-[(2R)-1-[(1R,4aR,8aR)-4a-hydroxy-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-3-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?

1-[(2R)-1-[(1R,4aR,8aR)-4a-hydroxy-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-3-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one has a molecular weight of 515.65 g/mol, XLogP of 5.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-1-[(1R,4aR,8aR)-4a-hydroxy-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-3-methyl-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is sourced from PubChem (CID 40824369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).