(1R,3aS,4S,5S,7aR)-4-ethyl-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-5-[(3R)-2,3,6-trimethylhept-1-en-3-yl]-1,2,3,3a,4,5,6,7-octahydroindene

C30H56 — CID 144759364

About (1R,3aS,4S,5S,7aR)-4-ethyl-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-5-[(3R)-2,3,6-trimethylhept-1-en-3-yl]-1,2,3,3a,4,5,6,7-octahydroindene

(1R,3aS,4S,5S,7aR)-4-ethyl-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-5-[(3R)-2,3,6-trimethylhept-1-en-3-yl]-1,2,3,3a,4,5,6,7-octahydroindene (PubChem CID 144759364) has the molecular formula C30H56 and a molecular weight of 416.78 g/mol. Its IUPAC name is (1R,3aS,4S,5S,7aR)-4-ethyl-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-5-[(3R)-2,3,6-trimethylhept-1-en-3-yl]-1,2,3,3a,4,5,6,7-octahydroindene.

Molecular Properties

• Compound Name: (1R,3aS,4S,5S,7aR)-4-ethyl-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-5-[(3R)-2,3,6-trimethylhept-1-en-3-yl]-1,2,3,3a,4,5,6,7-octahydroindene
• PubChem CID: 144759364
• Molecular Formula: C30H56
• Molecular Weight: 416.78 g/mol
• Exact Mass: 416.44
• IUPAC Name: (1R,3aS,4S,5S,7aR)-4-ethyl-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-5-[(3R)-2,3,6-trimethylhept-1-en-3-yl]-1,2,3,3a,4,5,6,7-octahydroindene
• SMILES: C=C(C)[C@](C)(CCC(C)C)[C@H]1CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]2[C@@H]1CC
• InChI: InChI=1S/C30H56/c1-11-25-27-16-15-26(24(8)14-12-13-21(2)3)30(27,10)20-18-28(25)29(9,23(6)7)19-17-22(4)5/h21-22,24-28H,6,11-20H2,1-5,7-10H3/t24-,25+,26-,27+,28+,29+,30-/m1/s1
• InChIKey: BKFBEVMFXAVEMB-QLGAQQLASA-N
• XLogP: 9.94
• TPSA: 0.00 Ų
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.78
LogP ≤ 5	9.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3aS,4S,5S,7aR)-4-ethyl-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-5-[(3R)-2,3,6-trimethylhept-1-en-3-yl]-1,2,3,3a,4,5,6,7-octahydroindene?

The IUPAC name of (1R,3aS,4S,5S,7aR)-4-ethyl-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-5-[(3R)-2,3,6-trimethylhept-1-en-3-yl]-1,2,3,3a,4,5,6,7-octahydroindene (CID 144759364) is (1R,3aS,4S,5S,7aR)-4-ethyl-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-5-[(3R)-2,3,6-trimethylhept-1-en-3-yl]-1,2,3,3a,4,5,6,7-octahydroindene.

What is the SMILES notation for (1R,3aS,4S,5S,7aR)-4-ethyl-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-5-[(3R)-2,3,6-trimethylhept-1-en-3-yl]-1,2,3,3a,4,5,6,7-octahydroindene?

The canonical SMILES for (1R,3aS,4S,5S,7aR)-4-ethyl-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-5-[(3R)-2,3,6-trimethylhept-1-en-3-yl]-1,2,3,3a,4,5,6,7-octahydroindene is C=C(C)[C@](C)(CCC(C)C)[C@H]1CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]2[C@@H]1CC.

What is the InChIKey of (1R,3aS,4S,5S,7aR)-4-ethyl-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-5-[(3R)-2,3,6-trimethylhept-1-en-3-yl]-1,2,3,3a,4,5,6,7-octahydroindene?

The InChIKey is BKFBEVMFXAVEMB-QLGAQQLASA-N. The full InChI is InChI=1S/C30H56/c1-11-25-27-16-15-26(24(8)14-12-13-21(2)3)30(27,10)20-18-28(25)29(9,23(6)7)19-17-22(4)5/h21-22,24-28H,6,11-20H2,1-5,7-10H3/t24-,25+,26-,27+,28+,29+,30-/m1/s1.

What are the key properties of (1R,3aS,4S,5S,7aR)-4-ethyl-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-5-[(3R)-2,3,6-trimethylhept-1-en-3-yl]-1,2,3,3a,4,5,6,7-octahydroindene?

(1R,3aS,4S,5S,7aR)-4-ethyl-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-5-[(3R)-2,3,6-trimethylhept-1-en-3-yl]-1,2,3,3a,4,5,6,7-octahydroindene has a molecular weight of 416.78 g/mol, XLogP of 9.94, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3aS,4S,5S,7aR)-4-ethyl-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-5-[(3R)-2,3,6-trimethylhept-1-en-3-yl]-1,2,3,3a,4,5,6,7-octahydroindene is sourced from PubChem (CID 144759364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).