(4R,4aS,7aS,12bS)-9-butoxy-3-(cyclopropylmethyl)-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol

C25H33NO3 — CID 89242203

About (4R,4aS,7aS,12bS)-9-butoxy-3-(cyclopropylmethyl)-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol

(4R,4aS,7aS,12bS)-9-butoxy-3-(cyclopropylmethyl)-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol (PubChem CID 89242203) has the molecular formula C25H33NO3 and a molecular weight of 395.54 g/mol. Its IUPAC name is (4R,4aS,7aS,12bS)-9-butoxy-3-(cyclopropylmethyl)-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol.

Molecular Properties

• Compound Name: (4R,4aS,7aS,12bS)-9-butoxy-3-(cyclopropylmethyl)-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
• PubChem CID: 89242203
• Molecular Formula: C25H33NO3
• Molecular Weight: 395.54 g/mol
• Exact Mass: 395.25
• IUPAC Name: (4R,4aS,7aS,12bS)-9-butoxy-3-(cyclopropylmethyl)-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
• SMILES: C=C1CC[C@@]2(O)[C@H]3Cc4ccc(OCCCC)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
• InChI: InChI=1S/C25H33NO3/c1-3-4-13-28-19-8-7-18-14-20-25(27)10-9-16(2)23-24(25,21(18)22(19)29-23)11-12-26(20)15-17-5-6-17/h7-8,17,20,23,27H,2-6,9-15H2,1H3/t20-,23+,24+,25-/m1/s1
• InChIKey: JIZCGBYVPBFWNF-AKAGGGOCSA-N
• XLogP: 3.99
• TPSA: 41.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.54
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4R,4aS,7aS,12bS)-9-butoxy-3-(cyclopropylmethyl)-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol (CID 89242203) is (4R,4aS,7aS,12bS)-9-butoxy-3-(cyclopropylmethyl)-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol.

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

The canonical SMILES for (4R,4aS,7aS,12bS)-9-butoxy-3-(cyclopropylmethyl)-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol is C=C1CC[C@@]2(O)[C@H]3Cc4ccc(OCCCC)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.

What is the InChIKey of (4R,4aS,7aS,12bS)-9-butoxy-3-(cyclopropylmethyl)-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol?

The InChIKey is JIZCGBYVPBFWNF-AKAGGGOCSA-N. The full InChI is InChI=1S/C25H33NO3/c1-3-4-13-28-19-8-7-18-14-20-25(27)10-9-16(2)23-24(25,21(18)22(19)29-23)11-12-26(20)15-17-5-6-17/h7-8,17,20,23,27H,2-6,9-15H2,1H3/t20-,23+,24+,25-/m1/s1.

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

(4R,4aS,7aS,12bS)-9-butoxy-3-(cyclopropylmethyl)-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol has a molecular weight of 395.54 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,4aS,7aS,12bS)-9-butoxy-3-(cyclopropylmethyl)-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol is sourced from PubChem (CID 89242203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).