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

C32H37NO5 — CID 27318654

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

3-[(2R)-1-[(1R,4aS,8aR)-4a-hydroxy-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxobutan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (PubChem CID 27318654) has the molecular formula C32H37NO5 and a molecular weight of 515.65 g/mol. Its IUPAC name is 3-[(2R)-1-[(1R,4aS,8aR)-4a-hydroxy-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxobutan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.

Molecular Properties

• Compound Name: 3-[(2R)-1-[(1R,4aS,8aR)-4a-hydroxy-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxobutan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
• PubChem CID: 27318654
• Molecular Formula: C32H37NO5
• Molecular Weight: 515.65 g/mol
• Exact Mass: 515.27
• IUPAC Name: 3-[(2R)-1-[(1R,4aS,8aR)-4a-hydroxy-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxobutan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
• SMILES: CC[C@@H](Oc1ccc2c3c(c(=O)oc2c1)CCCC3)C(=O)N1CC[C@@]2(O)CCCC[C@@H]2[C@@H]1c1ccccc1
• InChI: InChI=1S/C32H37NO5/c1-2-27(37-22-15-16-24-23-12-6-7-13-25(23)31(35)38-28(24)20-22)30(34)33-19-18-32(36)17-9-8-14-26(32)29(33)21-10-4-3-5-11-21/h3-5,10-11,15-16,20,26-27,29,36H,2,6-9,12-14,17-19H2,1H3/t26-,27-,29+,32+/m1/s1
• InChIKey: OTHIJQYKFPYEPN-GISMLAESSA-N
• XLogP: 5.72
• TPSA: 79.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.65
LogP ≤ 5	5.72
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 3-[(2R)-1-[(1R,4aS,8aR)-4a-hydroxy-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxobutan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one?

The IUPAC name of 3-[(2R)-1-[(1R,4aS,8aR)-4a-hydroxy-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxobutan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one (CID 27318654) is 3-[(2R)-1-[(1R,4aS,8aR)-4a-hydroxy-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxobutan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one.

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

The canonical SMILES for 3-[(2R)-1-[(1R,4aS,8aR)-4a-hydroxy-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxobutan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is CC[C@@H](Oc1ccc2c3c(c(=O)oc2c1)CCCC3)C(=O)N1CC[C@@]2(O)CCCC[C@@H]2[C@@H]1c1ccccc1.

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

The InChIKey is OTHIJQYKFPYEPN-GISMLAESSA-N. The full InChI is InChI=1S/C32H37NO5/c1-2-27(37-22-15-16-24-23-12-6-7-13-25(23)31(35)38-28(24)20-22)30(34)33-19-18-32(36)17-9-8-14-26(32)29(33)21-10-4-3-5-11-21/h3-5,10-11,15-16,20,26-27,29,36H,2,6-9,12-14,17-19H2,1H3/t26-,27-,29+,32+/m1/s1.

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

3-[(2R)-1-[(1R,4aS,8aR)-4a-hydroxy-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxobutan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one has a molecular weight of 515.65 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R)-1-[(1R,4aS,8aR)-4a-hydroxy-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxobutan-2-yl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one is sourced from PubChem (CID 27318654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).