3-[2-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-4,8-dimethyl-7-[(2,3,4,5,6-pentamethylphenyl)methoxy]chromen-2-one

C34H43NO5 — CID 6571105

About 3-[2-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-4,8-dimethyl-7-[(2,3,4,5,6-pentamethylphenyl)methoxy]chromen-2-one

3-[2-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-4,8-dimethyl-7-[(2,3,4,5,6-pentamethylphenyl)methoxy]chromen-2-one (PubChem CID 6571105) has the molecular formula C34H43NO5 and a molecular weight of 545.72 g/mol. Its IUPAC name is 3-[2-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-4,8-dimethyl-7-[(2,3,4,5,6-pentamethylphenyl)methoxy]chromen-2-one.

Molecular Properties

• Compound Name: 3-[2-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-4,8-dimethyl-7-[(2,3,4,5,6-pentamethylphenyl)methoxy]chromen-2-one
• PubChem CID: 6571105
• Molecular Formula: C34H43NO5
• Molecular Weight: 545.72 g/mol
• Exact Mass: 545.31
• IUPAC Name: 3-[2-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-4,8-dimethyl-7-[(2,3,4,5,6-pentamethylphenyl)methoxy]chromen-2-one
• SMILES: Cc1c(C)c(C)c(COc2ccc3c(C)c(CC(=O)N4CC[C@@]5(O)CCCC[C@@H]5C4)c(=O)oc3c2C)c(C)c1C
• InChI: InChI=1S/C34H43NO5/c1-19-20(2)22(4)29(23(5)21(19)3)18-39-30-12-11-27-24(6)28(33(37)40-32(27)25(30)7)16-31(36)35-15-14-34(38)13-9-8-10-26(34)17-35/h11-12,26,38H,8-10,13-18H2,1-7H3/t26-,34+/m1/s1
• InChIKey: LKCRCQNKEYNMBD-SFRLIIPVSA-N
• XLogP: 6.23
• TPSA: 79.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.72
LogP ≤ 5	6.23
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-[2-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-4,8-dimethyl-7-[(2,3,4,5,6-pentamethylphenyl)methoxy]chromen-2-one?

The IUPAC name of 3-[2-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-4,8-dimethyl-7-[(2,3,4,5,6-pentamethylphenyl)methoxy]chromen-2-one (CID 6571105) is 3-[2-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-4,8-dimethyl-7-[(2,3,4,5,6-pentamethylphenyl)methoxy]chromen-2-one.

What is the SMILES notation for 3-[2-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-4,8-dimethyl-7-[(2,3,4,5,6-pentamethylphenyl)methoxy]chromen-2-one?

The canonical SMILES for 3-[2-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-4,8-dimethyl-7-[(2,3,4,5,6-pentamethylphenyl)methoxy]chromen-2-one is Cc1c(C)c(C)c(COc2ccc3c(C)c(CC(=O)N4CC[C@@]5(O)CCCC[C@@H]5C4)c(=O)oc3c2C)c(C)c1C.

What is the InChIKey of 3-[2-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-4,8-dimethyl-7-[(2,3,4,5,6-pentamethylphenyl)methoxy]chromen-2-one?

The InChIKey is LKCRCQNKEYNMBD-SFRLIIPVSA-N. The full InChI is InChI=1S/C34H43NO5/c1-19-20(2)22(4)29(23(5)21(19)3)18-39-30-12-11-27-24(6)28(33(37)40-32(27)25(30)7)16-31(36)35-15-14-34(38)13-9-8-10-26(34)17-35/h11-12,26,38H,8-10,13-18H2,1-7H3/t26-,34+/m1/s1.

What are the key properties of 3-[2-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-4,8-dimethyl-7-[(2,3,4,5,6-pentamethylphenyl)methoxy]chromen-2-one?

3-[2-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-4,8-dimethyl-7-[(2,3,4,5,6-pentamethylphenyl)methoxy]chromen-2-one has a molecular weight of 545.72 g/mol, XLogP of 6.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-4,8-dimethyl-7-[(2,3,4,5,6-pentamethylphenyl)methoxy]chromen-2-one is sourced from PubChem (CID 6571105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).