7-[(2S)-1-[(1R,4aS,8aR)-4a-hydroxy-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-3,4,8-trimethylchromen-2-one

C30H35NO5 — CID 6570948

About 7-[(2S)-1-[(1R,4aS,8aR)-4a-hydroxy-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-3,4,8-trimethylchromen-2-one

7-[(2S)-1-[(1R,4aS,8aR)-4a-hydroxy-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-3,4,8-trimethylchromen-2-one (PubChem CID 6570948) has the molecular formula C30H35NO5 and a molecular weight of 489.61 g/mol. Its IUPAC name is 7-[(2S)-1-[(1R,4aS,8aR)-4a-hydroxy-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-3,4,8-trimethylchromen-2-one.

Molecular Properties

• Compound Name: 7-[(2S)-1-[(1R,4aS,8aR)-4a-hydroxy-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-3,4,8-trimethylchromen-2-one
• PubChem CID: 6570948
• Molecular Formula: C30H35NO5
• Molecular Weight: 489.61 g/mol
• Exact Mass: 489.25
• IUPAC Name: 7-[(2S)-1-[(1R,4aS,8aR)-4a-hydroxy-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-3,4,8-trimethylchromen-2-one
• SMILES: Cc1c(C)c2ccc(O[C@@H](C)C(=O)N3CC[C@@]4(O)CCCC[C@@H]4[C@@H]3c3ccccc3)c(C)c2oc1=O
• InChI: InChI=1S/C30H35NO5/c1-18-19(2)29(33)36-27-20(3)25(14-13-23(18)27)35-21(4)28(32)31-17-16-30(34)15-9-8-12-24(30)26(31)22-10-6-5-7-11-22/h5-7,10-11,13-14,21,24,26,34H,8-9,12,15-17H2,1-4H3/t21-,24+,26-,30-/m0/s1
• InChIKey: ZPVWEGDUMYPORE-JWKSYKGJSA-N
• XLogP: 5.38
• TPSA: 79.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.61
LogP ≤ 5	5.38
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 7-[(2S)-1-[(1R,4aS,8aR)-4a-hydroxy-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-3,4,8-trimethylchromen-2-one?

The IUPAC name of 7-[(2S)-1-[(1R,4aS,8aR)-4a-hydroxy-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-3,4,8-trimethylchromen-2-one (CID 6570948) is 7-[(2S)-1-[(1R,4aS,8aR)-4a-hydroxy-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-3,4,8-trimethylchromen-2-one.

What is the SMILES notation for 7-[(2S)-1-[(1R,4aS,8aR)-4a-hydroxy-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-3,4,8-trimethylchromen-2-one?

The canonical SMILES for 7-[(2S)-1-[(1R,4aS,8aR)-4a-hydroxy-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-3,4,8-trimethylchromen-2-one is Cc1c(C)c2ccc(O[C@@H](C)C(=O)N3CC[C@@]4(O)CCCC[C@@H]4[C@@H]3c3ccccc3)c(C)c2oc1=O.

What is the InChIKey of 7-[(2S)-1-[(1R,4aS,8aR)-4a-hydroxy-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-3,4,8-trimethylchromen-2-one?

The InChIKey is ZPVWEGDUMYPORE-JWKSYKGJSA-N. The full InChI is InChI=1S/C30H35NO5/c1-18-19(2)29(33)36-27-20(3)25(14-13-23(18)27)35-21(4)28(32)31-17-16-30(34)15-9-8-12-24(30)26(31)22-10-6-5-7-11-22/h5-7,10-11,13-14,21,24,26,34H,8-9,12,15-17H2,1-4H3/t21-,24+,26-,30-/m0/s1.

What are the key properties of 7-[(2S)-1-[(1R,4aS,8aR)-4a-hydroxy-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-3,4,8-trimethylchromen-2-one?

7-[(2S)-1-[(1R,4aS,8aR)-4a-hydroxy-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-3,4,8-trimethylchromen-2-one has a molecular weight of 489.61 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(2S)-1-[(1R,4aS,8aR)-4a-hydroxy-1-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-1-oxopropan-2-yl]oxy-3,4,8-trimethylchromen-2-one is sourced from PubChem (CID 6570948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).