9-[(3aS,4R,7E,7aS)-3a-methyl-7-[(2Z)-2-[(3S,5R)-2-methylidene-3,5-bis[tri(propan-2-yl)silyloxy]cyclohexylidene]ethylidene]-2,3,4,5,6,7a-hexahydro-1H-inden-4-yl]-2-methylnonan-2-ol

C47H88O3Si2 — CID 11700547

About 9-[(3aS,4R,7E,7aS)-3a-methyl-7-[(2Z)-2-[(3S,5R)-2-methylidene-3,5-bis[tri(propan-2-yl)silyloxy]cyclohexylidene]ethylidene]-2,3,4,5,6,7a-hexahydro-1H-inden-4-yl]-2-methylnonan-2-ol

9-[(3aS,4R,7E,7aS)-3a-methyl-7-[(2Z)-2-[(3S,5R)-2-methylidene-3,5-bis[tri(propan-2-yl)silyloxy]cyclohexylidene]ethylidene]-2,3,4,5,6,7a-hexahydro-1H-inden-4-yl]-2-methylnonan-2-ol (PubChem CID 11700547) has the molecular formula C47H88O3Si2 and a molecular weight of 757.39 g/mol. Its IUPAC name is 9-[(3aS,4R,7E,7aS)-3a-methyl-7-[(2Z)-2-[(3S,5R)-2-methylidene-3,5-bis[tri(propan-2-yl)silyloxy]cyclohexylidene]ethylidene]-2,3,4,5,6,7a-hexahydro-1H-inden-4-yl]-2-methylnonan-2-ol.

Molecular Properties

• Compound Name: 9-[(3aS,4R,7E,7aS)-3a-methyl-7-[(2Z)-2-[(3S,5R)-2-methylidene-3,5-bis[tri(propan-2-yl)silyloxy]cyclohexylidene]ethylidene]-2,3,4,5,6,7a-hexahydro-1H-inden-4-yl]-2-methylnonan-2-ol
• PubChem CID: 11700547
• Molecular Formula: C47H88O3Si2
• Molecular Weight: 757.39 g/mol
• Exact Mass: 756.63
• IUPAC Name: 9-[(3aS,4R,7E,7aS)-3a-methyl-7-[(2Z)-2-[(3S,5R)-2-methylidene-3,5-bis[tri(propan-2-yl)silyloxy]cyclohexylidene]ethylidene]-2,3,4,5,6,7a-hexahydro-1H-inden-4-yl]-2-methylnonan-2-ol
• SMILES: C=C1/C(=C\C=C2/CC[C@@H](CCCCCCCC(C)(C)O)[C@]3(C)CCC[C@@H]23)C[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C[C@@H]1O[Si](C(C)C)(C(C)C)C(C)C
• InChI: InChI=1S/C47H88O3Si2/c1-33(2)51(34(3)4,35(5)6)49-43-31-41(39(13)45(32-43)50-52(36(7)8,37(9)10)38(11)12)26-25-40-27-28-42(47(16)30-22-24-44(40)47)23-20-18-17-19-21-29-46(14,15)48/h25-26,33-38,42-45,48H,13,17-24,27-32H2,1-12,14-16H3/b40-25+,41-26-/t42-,43-,44+,45+,47+/m1/s1
• InChIKey: WJLZMTMVHCTCNZ-AMVYQJLWSA-N
• XLogP: 15.03
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 19
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.39
LogP ≤ 5	15.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[(3aS,4R,7E,7aS)-3a-methyl-7-[(2Z)-2-[(3S,5R)-2-methylidene-3,5-bis[tri(propan-2-yl)silyloxy]cyclohexylidene]ethylidene]-2,3,4,5,6,7a-hexahydro-1H-inden-4-yl]-2-methylnonan-2-ol?

The IUPAC name of 9-[(3aS,4R,7E,7aS)-3a-methyl-7-[(2Z)-2-[(3S,5R)-2-methylidene-3,5-bis[tri(propan-2-yl)silyloxy]cyclohexylidene]ethylidene]-2,3,4,5,6,7a-hexahydro-1H-inden-4-yl]-2-methylnonan-2-ol (CID 11700547) is 9-[(3aS,4R,7E,7aS)-3a-methyl-7-[(2Z)-2-[(3S,5R)-2-methylidene-3,5-bis[tri(propan-2-yl)silyloxy]cyclohexylidene]ethylidene]-2,3,4,5,6,7a-hexahydro-1H-inden-4-yl]-2-methylnonan-2-ol.

What is the SMILES notation for 9-[(3aS,4R,7E,7aS)-3a-methyl-7-[(2Z)-2-[(3S,5R)-2-methylidene-3,5-bis[tri(propan-2-yl)silyloxy]cyclohexylidene]ethylidene]-2,3,4,5,6,7a-hexahydro-1H-inden-4-yl]-2-methylnonan-2-ol?

The canonical SMILES for 9-[(3aS,4R,7E,7aS)-3a-methyl-7-[(2Z)-2-[(3S,5R)-2-methylidene-3,5-bis[tri(propan-2-yl)silyloxy]cyclohexylidene]ethylidene]-2,3,4,5,6,7a-hexahydro-1H-inden-4-yl]-2-methylnonan-2-ol is C=C1/C(=C\C=C2/CC[C@@H](CCCCCCCC(C)(C)O)[C@]3(C)CCC[C@@H]23)C[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C[C@@H]1O[Si](C(C)C)(C(C)C)C(C)C.

What is the InChIKey of 9-[(3aS,4R,7E,7aS)-3a-methyl-7-[(2Z)-2-[(3S,5R)-2-methylidene-3,5-bis[tri(propan-2-yl)silyloxy]cyclohexylidene]ethylidene]-2,3,4,5,6,7a-hexahydro-1H-inden-4-yl]-2-methylnonan-2-ol?

The InChIKey is WJLZMTMVHCTCNZ-AMVYQJLWSA-N. The full InChI is InChI=1S/C47H88O3Si2/c1-33(2)51(34(3)4,35(5)6)49-43-31-41(39(13)45(32-43)50-52(36(7)8,37(9)10)38(11)12)26-25-40-27-28-42(47(16)30-22-24-44(40)47)23-20-18-17-19-21-29-46(14,15)48/h25-26,33-38,42-45,48H,13,17-24,27-32H2,1-12,14-16H3/b40-25+,41-26-/t42-,43-,44+,45+,47+/m1/s1.

What are the key properties of 9-[(3aS,4R,7E,7aS)-3a-methyl-7-[(2Z)-2-[(3S,5R)-2-methylidene-3,5-bis[tri(propan-2-yl)silyloxy]cyclohexylidene]ethylidene]-2,3,4,5,6,7a-hexahydro-1H-inden-4-yl]-2-methylnonan-2-ol?

9-[(3aS,4R,7E,7aS)-3a-methyl-7-[(2Z)-2-[(3S,5R)-2-methylidene-3,5-bis[tri(propan-2-yl)silyloxy]cyclohexylidene]ethylidene]-2,3,4,5,6,7a-hexahydro-1H-inden-4-yl]-2-methylnonan-2-ol has a molecular weight of 757.39 g/mol, XLogP of 15.03, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(3aS,4R,7E,7aS)-3a-methyl-7-[(2Z)-2-[(3S,5R)-2-methylidene-3,5-bis[tri(propan-2-yl)silyloxy]cyclohexylidene]ethylidene]-2,3,4,5,6,7a-hexahydro-1H-inden-4-yl]-2-methylnonan-2-ol is sourced from PubChem (CID 11700547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).