3-[2-[(7aS)-7a-methyl-1-[(2R)-6-methylhept-4-yn-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]-2-methylidenecyclohexan-1-ol

C33H52OSi — CID 173317542

About 3-[2-[(7aS)-7a-methyl-1-[(2R)-6-methylhept-4-yn-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]-2-methylidenecyclohexan-1-ol

3-[2-[(7aS)-7a-methyl-1-[(2R)-6-methylhept-4-yn-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]-2-methylidenecyclohexan-1-ol (PubChem CID 173317542) has the molecular formula C33H52OSi and a molecular weight of 492.86 g/mol. Its IUPAC name is 3-[2-[(7aS)-7a-methyl-1-[(2R)-6-methylhept-4-yn-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]-2-methylidenecyclohexan-1-ol.

Molecular Properties

• Compound Name: 3-[2-[(7aS)-7a-methyl-1-[(2R)-6-methylhept-4-yn-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]-2-methylidenecyclohexan-1-ol
• PubChem CID: 173317542
• Molecular Formula: C33H52OSi
• Molecular Weight: 492.86 g/mol
• Exact Mass: 492.38
• IUPAC Name: 3-[2-[(7aS)-7a-methyl-1-[(2R)-6-methylhept-4-yn-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]-2-methylidenecyclohexan-1-ol
• SMILES: C=C1C(=CC=C2CCC[C@]3(C)C([C@H](C)CC#CC(C)C)=CCC23)CC([Si](C)(C)C(C)(C)C)CC1O
• InChI: InChI=1S/C33H52OSi/c1-23(2)13-11-14-24(3)29-18-19-30-26(15-12-20-33(29,30)8)16-17-27-21-28(22-31(34)25(27)4)35(9,10)32(5,6)7/h16-18,23-24,28,30-31,34H,4,12,14-15,19-22H2,1-3,5-10H3/t24-,28?,30?,31?,33-/m1/s1
• InChIKey: ZJOMTGYXDXWOGQ-NVBFWOJVSA-N
• XLogP: 9.25
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.86
LogP ≤ 5	9.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(7aS)-7a-methyl-1-[(2R)-6-methylhept-4-yn-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]-2-methylidenecyclohexan-1-ol?

The IUPAC name of 3-[2-[(7aS)-7a-methyl-1-[(2R)-6-methylhept-4-yn-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]-2-methylidenecyclohexan-1-ol (CID 173317542) is 3-[2-[(7aS)-7a-methyl-1-[(2R)-6-methylhept-4-yn-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]-2-methylidenecyclohexan-1-ol.

What is the SMILES notation for 3-[2-[(7aS)-7a-methyl-1-[(2R)-6-methylhept-4-yn-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]-2-methylidenecyclohexan-1-ol?

The canonical SMILES for 3-[2-[(7aS)-7a-methyl-1-[(2R)-6-methylhept-4-yn-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]-2-methylidenecyclohexan-1-ol is C=C1C(=CC=C2CCC[C@]3(C)C([C@H](C)CC#CC(C)C)=CCC23)CC([Si](C)(C)C(C)(C)C)CC1O.

What is the InChIKey of 3-[2-[(7aS)-7a-methyl-1-[(2R)-6-methylhept-4-yn-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]-2-methylidenecyclohexan-1-ol?

The InChIKey is ZJOMTGYXDXWOGQ-NVBFWOJVSA-N. The full InChI is InChI=1S/C33H52OSi/c1-23(2)13-11-14-24(3)29-18-19-30-26(15-12-20-33(29,30)8)16-17-27-21-28(22-31(34)25(27)4)35(9,10)32(5,6)7/h16-18,23-24,28,30-31,34H,4,12,14-15,19-22H2,1-3,5-10H3/t24-,28?,30?,31?,33-/m1/s1.

What are the key properties of 3-[2-[(7aS)-7a-methyl-1-[(2R)-6-methylhept-4-yn-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]-2-methylidenecyclohexan-1-ol?

3-[2-[(7aS)-7a-methyl-1-[(2R)-6-methylhept-4-yn-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]-2-methylidenecyclohexan-1-ol has a molecular weight of 492.86 g/mol, XLogP of 9.25, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(7aS)-7a-methyl-1-[(2R)-6-methylhept-4-yn-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]-2-methylidenecyclohexan-1-ol is sourced from PubChem (CID 173317542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).