(4R,4aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-5,6,6-trimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

C24H31NO3 — CID 57188379

About (4R,4aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-5,6,6-trimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

(4R,4aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-5,6,6-trimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one (PubChem CID 57188379) has the molecular formula C24H31NO3 and a molecular weight of 381.52 g/mol. Its IUPAC name is (4R,4aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-5,6,6-trimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one.

Molecular Properties

• Compound Name: (4R,4aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-5,6,6-trimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
• PubChem CID: 57188379
• Molecular Formula: C24H31NO3
• Molecular Weight: 381.52 g/mol
• Exact Mass: 381.23
• IUPAC Name: (4R,4aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-5,6,6-trimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
• SMILES: COc1ccc2c3c1OC1C(=O)C(C)(C)C(C)[C@H]4[C@@H](C2)N(CC2CC2)CC[C@]314
• InChI: InChI=1S/C24H31NO3/c1-13-18-16-11-15-7-8-17(27-4)20-19(15)24(18,9-10-25(16)12-14-5-6-14)22(28-20)21(26)23(13,2)3/h7-8,13-14,16,18,22H,5-6,9-12H2,1-4H3/t13?,16-,18+,22?,24+/m1/s1
• InChIKey: ZBUQOIFVBFRSDK-BOPQYKSDSA-N
• XLogP: 3.60
• TPSA: 38.77 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.52
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-5,6,6-trimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?

The IUPAC name of (4R,4aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-5,6,6-trimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one (CID 57188379) is (4R,4aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-5,6,6-trimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one.

What is the SMILES notation for (4R,4aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-5,6,6-trimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?

The canonical SMILES for (4R,4aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-5,6,6-trimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one is COc1ccc2c3c1OC1C(=O)C(C)(C)C(C)[C@H]4[C@@H](C2)N(CC2CC2)CC[C@]314.

What is the InChIKey of (4R,4aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-5,6,6-trimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?

The InChIKey is ZBUQOIFVBFRSDK-BOPQYKSDSA-N. The full InChI is InChI=1S/C24H31NO3/c1-13-18-16-11-15-7-8-17(27-4)20-19(15)24(18,9-10-25(16)12-14-5-6-14)22(28-20)21(26)23(13,2)3/h7-8,13-14,16,18,22H,5-6,9-12H2,1-4H3/t13?,16-,18+,22?,24+/m1/s1.

What are the key properties of (4R,4aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-5,6,6-trimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?

(4R,4aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-5,6,6-trimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one has a molecular weight of 381.52 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-5,6,6-trimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one is sourced from PubChem (CID 57188379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).