6-[2-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-5,9-dimethyl-3-naphthalen-2-ylfuro[3,2-g]chromen-7-one

C34H33NO5 — CID 124536134

About 6-[2-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-5,9-dimethyl-3-naphthalen-2-ylfuro[3,2-g]chromen-7-one

6-[2-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-5,9-dimethyl-3-naphthalen-2-ylfuro[3,2-g]chromen-7-one (PubChem CID 124536134) has the molecular formula C34H33NO5 and a molecular weight of 535.64 g/mol. Its IUPAC name is 6-[2-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-5,9-dimethyl-3-naphthalen-2-ylfuro[3,2-g]chromen-7-one.

Molecular Properties

• Compound Name: 6-[2-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-5,9-dimethyl-3-naphthalen-2-ylfuro[3,2-g]chromen-7-one
• PubChem CID: 124536134
• Molecular Formula: C34H33NO5
• Molecular Weight: 535.64 g/mol
• Exact Mass: 535.24
• IUPAC Name: 6-[2-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-5,9-dimethyl-3-naphthalen-2-ylfuro[3,2-g]chromen-7-one
• SMILES: Cc1c(CC(=O)N2CC[C@]3(O)CCCC[C@@H]3C2)c(=O)oc2c(C)c3occ(-c4ccc5ccccc5c4)c3cc12
• InChI: InChI=1S/C34H33NO5/c1-20-26-16-28-29(24-11-10-22-7-3-4-8-23(22)15-24)19-39-31(28)21(2)32(26)40-33(37)27(20)17-30(36)35-14-13-34(38)12-6-5-9-25(34)18-35/h3-4,7-8,10-11,15-16,19,25,38H,5-6,9,12-14,17-18H2,1-2H3/t25-,34-/m1/s1
• InChIKey: GCSNYNAOSFEOQL-QCBOHVIISA-N
• XLogP: 6.67
• TPSA: 83.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.64
LogP ≤ 5	6.67
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 6-[2-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-5,9-dimethyl-3-naphthalen-2-ylfuro[3,2-g]chromen-7-one?

The IUPAC name of 6-[2-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-5,9-dimethyl-3-naphthalen-2-ylfuro[3,2-g]chromen-7-one (CID 124536134) is 6-[2-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-5,9-dimethyl-3-naphthalen-2-ylfuro[3,2-g]chromen-7-one.

What is the SMILES notation for 6-[2-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-5,9-dimethyl-3-naphthalen-2-ylfuro[3,2-g]chromen-7-one?

The canonical SMILES for 6-[2-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-5,9-dimethyl-3-naphthalen-2-ylfuro[3,2-g]chromen-7-one is Cc1c(CC(=O)N2CC[C@]3(O)CCCC[C@@H]3C2)c(=O)oc2c(C)c3occ(-c4ccc5ccccc5c4)c3cc12.

What is the InChIKey of 6-[2-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-5,9-dimethyl-3-naphthalen-2-ylfuro[3,2-g]chromen-7-one?

The InChIKey is GCSNYNAOSFEOQL-QCBOHVIISA-N. The full InChI is InChI=1S/C34H33NO5/c1-20-26-16-28-29(24-11-10-22-7-3-4-8-23(22)15-24)19-39-31(28)21(2)32(26)40-33(37)27(20)17-30(36)35-14-13-34(38)12-6-5-9-25(34)18-35/h3-4,7-8,10-11,15-16,19,25,38H,5-6,9,12-14,17-18H2,1-2H3/t25-,34-/m1/s1.

What are the key properties of 6-[2-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-5,9-dimethyl-3-naphthalen-2-ylfuro[3,2-g]chromen-7-one?

6-[2-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-5,9-dimethyl-3-naphthalen-2-ylfuro[3,2-g]chromen-7-one has a molecular weight of 535.64 g/mol, XLogP of 6.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-5,9-dimethyl-3-naphthalen-2-ylfuro[3,2-g]chromen-7-one is sourced from PubChem (CID 124536134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).