cis-(1S,3E,5R)-3-[(2E)-2-[(1R,3aR,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(diphenyl)silyl]oxycyclohexan-1-ol

C42H58O3Si — CID 10875963

About cis-(1S,3E,5R)-3-[(2E)-2-[(1R,3aR,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(diphenyl)silyl]oxycyclohexan-1-ol

cis-(1S,3E,5R)-3-[(2E)-2-[(1R,3aR,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(diphenyl)silyl]oxycyclohexan-1-ol (PubChem CID 10875963) has the molecular formula C42H58O3Si and a molecular weight of 639.01 g/mol. Its IUPAC name is cis-(1S,3E,5R)-3-[(2E)-2-[(1R,3aR,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(diphenyl)silyl]oxycyclohexan-1-ol.

Molecular Properties

• Compound Name: cis-(1S,3E,5R)-3-[(2E)-2-[(1R,3aR,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(diphenyl)silyl]oxycyclohexan-1-ol
• PubChem CID: 10875963
• Molecular Formula: C42H58O3Si
• Molecular Weight: 639.01 g/mol
• Exact Mass: 638.42
• IUPAC Name: cis-(1S,3E,5R)-3-[(2E)-2-[(1R,3aR,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(diphenyl)silyl]oxycyclohexan-1-ol
• SMILES: C[C@H](CC#CC(C)(C)O)[C@H]1CC[C@@H]2/C(=C/C=C3\C[C@H](O)C[C@H](O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)C3)CCC[C@@]21C
• InChI: InChI=1S/C42H58O3Si/c1-31(16-14-26-41(5,6)44)38-24-25-39-33(17-15-27-42(38,39)7)23-22-32-28-34(43)30-35(29-32)45-46(40(2,3)4,36-18-10-8-11-19-36)37-20-12-9-13-21-37/h8-13,18-23,31,34-35,38-39,43-44H,15-17,24-25,27-30H2,1-7H3/b32-22+,33-23+/t31-,34+,35-,38-,39-,42-/m1/s1
• InChIKey: IKNDUDJQGCDKDS-HGZFQRFXSA-N
• XLogP: 8.35
• TPSA: 49.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.01
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3E,5R)-3-[(2E)-2-[(1R,3aR,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(diphenyl)silyl]oxycyclohexan-1-ol?

The IUPAC name of cis-(1S,3E,5R)-3-[(2E)-2-[(1R,3aR,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(diphenyl)silyl]oxycyclohexan-1-ol (CID 10875963) is cis-(1S,3E,5R)-3-[(2E)-2-[(1R,3aR,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(diphenyl)silyl]oxycyclohexan-1-ol.

What is the SMILES notation for cis-(1S,3E,5R)-3-[(2E)-2-[(1R,3aR,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(diphenyl)silyl]oxycyclohexan-1-ol?

The canonical SMILES for cis-(1S,3E,5R)-3-[(2E)-2-[(1R,3aR,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(diphenyl)silyl]oxycyclohexan-1-ol is C[C@H](CC#CC(C)(C)O)[C@H]1CC[C@@H]2/C(=C/C=C3\C[C@H](O)C[C@H](O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)C3)CCC[C@@]21C.

What is the InChIKey of cis-(1S,3E,5R)-3-[(2E)-2-[(1R,3aR,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(diphenyl)silyl]oxycyclohexan-1-ol?

The InChIKey is IKNDUDJQGCDKDS-HGZFQRFXSA-N. The full InChI is InChI=1S/C42H58O3Si/c1-31(16-14-26-41(5,6)44)38-24-25-39-33(17-15-27-42(38,39)7)23-22-32-28-34(43)30-35(29-32)45-46(40(2,3)4,36-18-10-8-11-19-36)37-20-12-9-13-21-37/h8-13,18-23,31,34-35,38-39,43-44H,15-17,24-25,27-30H2,1-7H3/b32-22+,33-23+/t31-,34+,35-,38-,39-,42-/m1/s1.

What are the key properties of cis-(1S,3E,5R)-3-[(2E)-2-[(1R,3aR,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(diphenyl)silyl]oxycyclohexan-1-ol?

cis-(1S,3E,5R)-3-[(2E)-2-[(1R,3aR,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(diphenyl)silyl]oxycyclohexan-1-ol has a molecular weight of 639.01 g/mol, XLogP of 8.35, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,3E,5R)-3-[(2E)-2-[(1R,3aR,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(diphenyl)silyl]oxycyclohexan-1-ol is sourced from PubChem (CID 10875963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).