(E,1S,4R)-4-[(1R,3aS,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1-cyclopropylpent-2-en-1-ol;(1R,3aR,7aR)-1-[(E,2R,5S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;methane

C39H68O3 — CID 162189622

About (E,1S,4R)-4-[(1R,3aS,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1-cyclopropylpent-2-en-1-ol;(1R,3aR,7aR)-1-[(E,2R,5S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;methane

(E,1S,4R)-4-[(1R,3aS,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1-cyclopropylpent-2-en-1-ol;(1R,3aR,7aR)-1-[(E,2R,5S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;methane (PubChem CID 162189622) has the molecular formula C39H68O3 and a molecular weight of 584.97 g/mol. Its IUPAC name is (E,1S,4R)-4-[(1R,3aS,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1-cyclopropylpent-2-en-1-ol;(1R,3aR,7aR)-1-[(E,2R,5S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;methane.

Molecular Properties

• Compound Name: (E,1S,4R)-4-[(1R,3aS,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1-cyclopropylpent-2-en-1-ol;(1R,3aR,7aR)-1-[(E,2R,5S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;methane
• PubChem CID: 162189622
• Molecular Formula: C39H68O3
• Molecular Weight: 584.97 g/mol
• Exact Mass: 584.52
• IUPAC Name: (E,1S,4R)-4-[(1R,3aS,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1-cyclopropylpent-2-en-1-ol;(1R,3aR,7aR)-1-[(E,2R,5S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;methane
• SMILES: C.C.CC1CCC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@@H](O)C3CC3)CC[C@@H]12.C[C@H](/C=C/[C@@H](O)C1CC1)[C@H]1CC[C@H]2C(=O)CCC[C@]12C
• InChI: InChI=1S/C19H32O.C18H28O2.2CH4/c1-13-5-4-12-19(3)16(13)9-10-17(19)14(2)6-11-18(20)15-7-8-15;1-12(5-10-16(19)13-6-7-13)14-8-9-15-17(20)4-3-11-18(14,15)2;;/h6,11,13-18,20H,4-5,7-10,12H2,1-3H3;5,10,12-16,19H,3-4,6-9,11H2,1-2H3;2*1H4/b11-6+;10-5+;;/t13?,14-,16+,17-,18-,19+;12-,14-,15+,16-,18-;;/m11../s1
• InChIKey: ZQCWZOOZNOKNTD-NJOAXITGSA-N
• XLogP: 9.81
• TPSA: 57.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.97
LogP ≤ 5	9.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E,1S,4R)-4-[(1R,3aS,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1-cyclopropylpent-2-en-1-ol;(1R,3aR,7aR)-1-[(E,2R,5S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;methane?

The IUPAC name of (E,1S,4R)-4-[(1R,3aS,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1-cyclopropylpent-2-en-1-ol;(1R,3aR,7aR)-1-[(E,2R,5S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;methane (CID 162189622) is (E,1S,4R)-4-[(1R,3aS,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1-cyclopropylpent-2-en-1-ol;(1R,3aR,7aR)-1-[(E,2R,5S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;methane.

What is the SMILES notation for (E,1S,4R)-4-[(1R,3aS,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1-cyclopropylpent-2-en-1-ol;(1R,3aR,7aR)-1-[(E,2R,5S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;methane?

The canonical SMILES for (E,1S,4R)-4-[(1R,3aS,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1-cyclopropylpent-2-en-1-ol;(1R,3aR,7aR)-1-[(E,2R,5S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;methane is C.C.CC1CCC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@@H](O)C3CC3)CC[C@@H]12.C[C@H](/C=C/[C@@H](O)C1CC1)[C@H]1CC[C@H]2C(=O)CCC[C@]12C.

What is the InChIKey of (E,1S,4R)-4-[(1R,3aS,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1-cyclopropylpent-2-en-1-ol;(1R,3aR,7aR)-1-[(E,2R,5S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;methane?

The InChIKey is ZQCWZOOZNOKNTD-NJOAXITGSA-N. The full InChI is InChI=1S/C19H32O.C18H28O2.2CH4/c1-13-5-4-12-19(3)16(13)9-10-17(19)14(2)6-11-18(20)15-7-8-15;1-12(5-10-16(19)13-6-7-13)14-8-9-15-17(20)4-3-11-18(14,15)2;;/h6,11,13-18,20H,4-5,7-10,12H2,1-3H3;5,10,12-16,19H,3-4,6-9,11H2,1-2H3;2*1H4/b11-6+;10-5+;;/t13?,14-,16+,17-,18-,19+;12-,14-,15+,16-,18-;;/m11../s1.

What are the key properties of (E,1S,4R)-4-[(1R,3aS,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1-cyclopropylpent-2-en-1-ol;(1R,3aR,7aR)-1-[(E,2R,5S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;methane?

(E,1S,4R)-4-[(1R,3aS,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1-cyclopropylpent-2-en-1-ol;(1R,3aR,7aR)-1-[(E,2R,5S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;methane has a molecular weight of 584.97 g/mol, XLogP of 9.81, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E,1S,4R)-4-[(1R,3aS,7aS)-4,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-1-cyclopropylpent-2-en-1-ol;(1R,3aR,7aR)-1-[(E,2R,5S)-5-cyclopropyl-5-hydroxypent-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;methane is sourced from PubChem (CID 162189622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).