trans-(1R,3Z,5R)-3-[(2E)-2-[(1R,3aR,7aR)-1-[(2R)-6-(1-ethoxyethoxy)-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

C46H66O4Si — CID 11028928

About trans-(1R,3Z,5R)-3-[(2E)-2-[(1R,3aR,7aR)-1-[(2R)-6-(1-ethoxyethoxy)-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

trans-(1R,3Z,5R)-3-[(2E)-2-[(1R,3aR,7aR)-1-[(2R)-6-(1-ethoxyethoxy)-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 11028928) has the molecular formula C46H66O4Si and a molecular weight of 711.12 g/mol. Its IUPAC name is trans-(1R,3Z,5R)-3-[(2E)-2-[(1R,3aR,7aR)-1-[(2R)-6-(1-ethoxyethoxy)-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: trans-(1R,3Z,5R)-3-[(2E)-2-[(1R,3aR,7aR)-1-[(2R)-6-(1-ethoxyethoxy)-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: 11028928
• Molecular Formula: C46H66O4Si
• Molecular Weight: 711.12 g/mol
• Exact Mass: 710.47
• IUPAC Name: trans-(1R,3Z,5R)-3-[(2E)-2-[(1R,3aR,7aR)-1-[(2R)-6-(1-ethoxyethoxy)-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: CCOC(C)OC(C)(C)C#CC[C@@H](C)[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/C46H66O4Si/c1-10-48-35(3)49-45(7,8)29-17-19-34(2)42-27-28-43-37(20-18-30-46(42,43)9)26-25-36-31-38(47)33-39(32-36)50-51(44(4,5)6,40-21-13-11-14-22-40)41-23-15-12-16-24-41/h11-16,21-26,34-35,38-39,42-43,47H,10,18-20,27-28,30-33H2,1-9H3/b36-25-,37-26+/t34-,35?,38-,39-,42-,43-,46-/m1/s1
• InChIKey: JTPSGTDTKYLQEJ-RXZJKUPFSA-N
• XLogP: 9.75
• TPSA: 47.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.12
LogP ≤ 5	9.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3Z,5R)-3-[(2E)-2-[(1R,3aR,7aR)-1-[(2R)-6-(1-ethoxyethoxy)-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 trans-(1R,3Z,5R)-3-[(2E)-2-[(1R,3aR,7aR)-1-[(2R)-6-(1-ethoxyethoxy)-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 11028928) is trans-(1R,3Z,5R)-3-[(2E)-2-[(1R,3aR,7aR)-1-[(2R)-6-(1-ethoxyethoxy)-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 trans-(1R,3Z,5R)-3-[(2E)-2-[(1R,3aR,7aR)-1-[(2R)-6-(1-ethoxyethoxy)-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 trans-(1R,3Z,5R)-3-[(2E)-2-[(1R,3aR,7aR)-1-[(2R)-6-(1-ethoxyethoxy)-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 CCOC(C)OC(C)(C)C#CC[C@@H](C)[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 trans-(1R,3Z,5R)-3-[(2E)-2-[(1R,3aR,7aR)-1-[(2R)-6-(1-ethoxyethoxy)-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 JTPSGTDTKYLQEJ-RXZJKUPFSA-N. The full InChI is InChI=1S/C46H66O4Si/c1-10-48-35(3)49-45(7,8)29-17-19-34(2)42-27-28-43-37(20-18-30-46(42,43)9)26-25-36-31-38(47)33-39(32-36)50-51(44(4,5)6,40-21-13-11-14-22-40)41-23-15-12-16-24-41/h11-16,21-26,34-35,38-39,42-43,47H,10,18-20,27-28,30-33H2,1-9H3/b36-25-,37-26+/t34-,35?,38-,39-,42-,43-,46-/m1/s1.

What are the key properties of trans-(1R,3Z,5R)-3-[(2E)-2-[(1R,3aR,7aR)-1-[(2R)-6-(1-ethoxyethoxy)-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?

trans-(1R,3Z,5R)-3-[(2E)-2-[(1R,3aR,7aR)-1-[(2R)-6-(1-ethoxyethoxy)-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 711.12 g/mol, XLogP of 9.75, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3Z,5R)-3-[(2E)-2-[(1R,3aR,7aR)-1-[(2R)-6-(1-ethoxyethoxy)-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 11028928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).