[(4aS,7aR)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] 3-(2-methoxyphenyl)propanoate

C30H33NO6 — CID 134502092

About [(4aS,7aR)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] 3-(2-methoxyphenyl)propanoate

[(4aS,7aR)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] 3-(2-methoxyphenyl)propanoate (PubChem CID 134502092) has the molecular formula C30H33NO6 and a molecular weight of 503.60 g/mol. Its IUPAC name is [(4aS,7aR)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] 3-(2-methoxyphenyl)propanoate.

Molecular Properties

• Compound Name: [(4aS,7aR)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] 3-(2-methoxyphenyl)propanoate
• PubChem CID: 134502092
• Molecular Formula: C30H33NO6
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.23
• IUPAC Name: [(4aS,7aR)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] 3-(2-methoxyphenyl)propanoate
• SMILES: COc1ccccc1CCC(=O)O[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4C31CCN(CC1CC1)C2C5
• InChI: InChI=1S/C30H33NO6/c1-35-23-5-3-2-4-19(23)9-11-25(34)37-30-13-12-22(33)28-29(30)14-15-31(17-18-6-7-18)24(30)16-20-8-10-21(32)27(36-28)26(20)29/h2-5,8,10,18,24,28,32H,6-7,9,11-17H2,1H3/t24?,28-,29?,30+/m0/s1
• InChIKey: AEKDBWJANLSRHO-FKKYHJNPSA-N
• XLogP: 3.72
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.60
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(4aS,7aR)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] 3-(2-methoxyphenyl)propanoate?

The IUPAC name of [(4aS,7aR)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] 3-(2-methoxyphenyl)propanoate (CID 134502092) is [(4aS,7aR)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] 3-(2-methoxyphenyl)propanoate.

What is the SMILES notation for [(4aS,7aR)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] 3-(2-methoxyphenyl)propanoate?

The canonical SMILES for [(4aS,7aR)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] 3-(2-methoxyphenyl)propanoate is COc1ccccc1CCC(=O)O[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4C31CCN(CC1CC1)C2C5.

What is the InChIKey of [(4aS,7aR)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] 3-(2-methoxyphenyl)propanoate?

The InChIKey is AEKDBWJANLSRHO-FKKYHJNPSA-N. The full InChI is InChI=1S/C30H33NO6/c1-35-23-5-3-2-4-19(23)9-11-25(34)37-30-13-12-22(33)28-29(30)14-15-31(17-18-6-7-18)24(30)16-20-8-10-21(32)27(36-28)26(20)29/h2-5,8,10,18,24,28,32H,6-7,9,11-17H2,1H3/t24?,28-,29?,30+/m0/s1.

What are the key properties of [(4aS,7aR)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] 3-(2-methoxyphenyl)propanoate?

[(4aS,7aR)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] 3-(2-methoxyphenyl)propanoate has a molecular weight of 503.60 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aS,7aR)-3-(cyclopropylmethyl)-9-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] 3-(2-methoxyphenyl)propanoate is sourced from PubChem (CID 134502092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).