3-(cyclopropylmethyl)-6-(2-hydroxy-3,3-dimethylbutan-2-yl)-7-methoxy-4a,7,7a-trimethyl-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol

C30H45NO4 — CID 123724894

About 3-(cyclopropylmethyl)-6-(2-hydroxy-3,3-dimethylbutan-2-yl)-7-methoxy-4a,7,7a-trimethyl-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol

3-(cyclopropylmethyl)-6-(2-hydroxy-3,3-dimethylbutan-2-yl)-7-methoxy-4a,7,7a-trimethyl-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol (PubChem CID 123724894) has the molecular formula C30H45NO4 and a molecular weight of 483.69 g/mol. Its IUPAC name is 3-(cyclopropylmethyl)-6-(2-hydroxy-3,3-dimethylbutan-2-yl)-7-methoxy-4a,7,7a-trimethyl-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol.

Molecular Properties

• Compound Name: 3-(cyclopropylmethyl)-6-(2-hydroxy-3,3-dimethylbutan-2-yl)-7-methoxy-4a,7,7a-trimethyl-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
• PubChem CID: 123724894
• Molecular Formula: C30H45NO4
• Molecular Weight: 483.69 g/mol
• Exact Mass: 483.33
• IUPAC Name: 3-(cyclopropylmethyl)-6-(2-hydroxy-3,3-dimethylbutan-2-yl)-7-methoxy-4a,7,7a-trimethyl-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
• SMILES: COC1(C)C(C(C)(O)C(C)(C)C)CC2(C)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1(C)O5
• InChI: InChI=1S/C30H45NO4/c1-25(2,3)27(5,33)21-16-26(4)22-15-19-11-12-20(32)24-23(19)30(26,13-14-31(22)17-18-9-10-18)29(7,35-24)28(21,6)34-8/h11-12,18,21-22,32-33H,9-10,13-17H2,1-8H3
• InChIKey: SUTVHYOCJGYWCN-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 62.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.69
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethyl)-6-(2-hydroxy-3,3-dimethylbutan-2-yl)-7-methoxy-4a,7,7a-trimethyl-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol?

The IUPAC name of 3-(cyclopropylmethyl)-6-(2-hydroxy-3,3-dimethylbutan-2-yl)-7-methoxy-4a,7,7a-trimethyl-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol (CID 123724894) is 3-(cyclopropylmethyl)-6-(2-hydroxy-3,3-dimethylbutan-2-yl)-7-methoxy-4a,7,7a-trimethyl-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol.

What is the SMILES notation for 3-(cyclopropylmethyl)-6-(2-hydroxy-3,3-dimethylbutan-2-yl)-7-methoxy-4a,7,7a-trimethyl-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol?

The canonical SMILES for 3-(cyclopropylmethyl)-6-(2-hydroxy-3,3-dimethylbutan-2-yl)-7-methoxy-4a,7,7a-trimethyl-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol is COC1(C)C(C(C)(O)C(C)(C)C)CC2(C)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1(C)O5.

What is the InChIKey of 3-(cyclopropylmethyl)-6-(2-hydroxy-3,3-dimethylbutan-2-yl)-7-methoxy-4a,7,7a-trimethyl-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol?

The InChIKey is SUTVHYOCJGYWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45NO4/c1-25(2,3)27(5,33)21-16-26(4)22-15-19-11-12-20(32)24-23(19)30(26,13-14-31(22)17-18-9-10-18)29(7,35-24)28(21,6)34-8/h11-12,18,21-22,32-33H,9-10,13-17H2,1-8H3.

What are the key properties of 3-(cyclopropylmethyl)-6-(2-hydroxy-3,3-dimethylbutan-2-yl)-7-methoxy-4a,7,7a-trimethyl-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol?

3-(cyclopropylmethyl)-6-(2-hydroxy-3,3-dimethylbutan-2-yl)-7-methoxy-4a,7,7a-trimethyl-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol has a molecular weight of 483.69 g/mol, XLogP of 5.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(cyclopropylmethyl)-6-(2-hydroxy-3,3-dimethylbutan-2-yl)-7-methoxy-4a,7,7a-trimethyl-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol is sourced from PubChem (CID 123724894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).