6-[(1S,3aS,4E,7aR)-4-[2-methoxy-2-[(1R,5S)-2-methylidene-1-bicyclo[3.1.0]hexanyl]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhexan-2-ol

C27H44O2 — CID 67646679

About 6-[(1S,3aS,4E,7aR)-4-[2-methoxy-2-[(1R,5S)-2-methylidene-1-bicyclo[3.1.0]hexanyl]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhexan-2-ol

6-[(1S,3aS,4E,7aR)-4-[2-methoxy-2-[(1R,5S)-2-methylidene-1-bicyclo[3.1.0]hexanyl]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhexan-2-ol (PubChem CID 67646679) has the molecular formula C27H44O2 and a molecular weight of 400.65 g/mol. Its IUPAC name is 6-[(1S,3aS,4E,7aR)-4-[2-methoxy-2-[(1R,5S)-2-methylidene-1-bicyclo[3.1.0]hexanyl]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhexan-2-ol.

Molecular Properties

• Compound Name: 6-[(1S,3aS,4E,7aR)-4-[2-methoxy-2-[(1R,5S)-2-methylidene-1-bicyclo[3.1.0]hexanyl]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhexan-2-ol
• PubChem CID: 67646679
• Molecular Formula: C27H44O2
• Molecular Weight: 400.65 g/mol
• Exact Mass: 400.33
• IUPAC Name: 6-[(1S,3aS,4E,7aR)-4-[2-methoxy-2-[(1R,5S)-2-methylidene-1-bicyclo[3.1.0]hexanyl]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhexan-2-ol
• SMILES: C=C1CC[C@H]2C[C@]12C(/C=C1\CCC[C@]2(C)[C@@H](CCCCC(C)(C)O)CC[C@@H]12)OC
• InChI: InChI=1S/C27H44O2/c1-19-11-12-22-18-27(19,22)24(29-5)17-20-9-8-16-26(4)21(13-14-23(20)26)10-6-7-15-25(2,3)28/h17,21-24,28H,1,6-16,18H2,2-5H3/b20-17+/t21-,22-,23-,24?,26+,27-/m0/s1
• InChIKey: JYADHGFXLCLLQR-MZJQQZOXSA-N
• XLogP: 6.83
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.65
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

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 6-[(1S,3aS,4E,7aR)-4-[2-methoxy-2-[(1R,5S)-2-methylidene-1-bicyclo[3.1.0]hexanyl]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhexan-2-ol?

The IUPAC name of 6-[(1S,3aS,4E,7aR)-4-[2-methoxy-2-[(1R,5S)-2-methylidene-1-bicyclo[3.1.0]hexanyl]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhexan-2-ol (CID 67646679) is 6-[(1S,3aS,4E,7aR)-4-[2-methoxy-2-[(1R,5S)-2-methylidene-1-bicyclo[3.1.0]hexanyl]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhexan-2-ol.

What is the SMILES notation for 6-[(1S,3aS,4E,7aR)-4-[2-methoxy-2-[(1R,5S)-2-methylidene-1-bicyclo[3.1.0]hexanyl]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhexan-2-ol?

The canonical SMILES for 6-[(1S,3aS,4E,7aR)-4-[2-methoxy-2-[(1R,5S)-2-methylidene-1-bicyclo[3.1.0]hexanyl]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhexan-2-ol is C=C1CC[C@H]2C[C@]12C(/C=C1\CCC[C@]2(C)[C@@H](CCCCC(C)(C)O)CC[C@@H]12)OC.

What is the InChIKey of 6-[(1S,3aS,4E,7aR)-4-[2-methoxy-2-[(1R,5S)-2-methylidene-1-bicyclo[3.1.0]hexanyl]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhexan-2-ol?

The InChIKey is JYADHGFXLCLLQR-MZJQQZOXSA-N. The full InChI is InChI=1S/C27H44O2/c1-19-11-12-22-18-27(19,22)24(29-5)17-20-9-8-16-26(4)21(13-14-23(20)26)10-6-7-15-25(2,3)28/h17,21-24,28H,1,6-16,18H2,2-5H3/b20-17+/t21-,22-,23-,24?,26+,27-/m0/s1.

What are the key properties of 6-[(1S,3aS,4E,7aR)-4-[2-methoxy-2-[(1R,5S)-2-methylidene-1-bicyclo[3.1.0]hexanyl]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhexan-2-ol?

6-[(1S,3aS,4E,7aR)-4-[2-methoxy-2-[(1R,5S)-2-methylidene-1-bicyclo[3.1.0]hexanyl]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhexan-2-ol has a molecular weight of 400.65 g/mol, XLogP of 6.83, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1S,3aS,4E,7aR)-4-[2-methoxy-2-[(1R,5S)-2-methylidene-1-bicyclo[3.1.0]hexanyl]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylhexan-2-ol is sourced from PubChem (CID 67646679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).