(4S)-4-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-(benzenesulfonyl)-1-[1-(2-heptyl-1,3-dioxolan-2-yl)cyclopropyl]pentan-3-ol

C55H92O7SSi2 — CID 87934182

About (4S)-4-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-(benzenesulfonyl)-1-[1-(2-heptyl-1,3-dioxolan-2-yl)cyclopropyl]pentan-3-ol

(4S)-4-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-(benzenesulfonyl)-1-[1-(2-heptyl-1,3-dioxolan-2-yl)cyclopropyl]pentan-3-ol (PubChem CID 87934182) has the molecular formula C55H92O7SSi2 and a molecular weight of 953.57 g/mol. Its IUPAC name is (4S)-4-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-(benzenesulfonyl)-1-[1-(2-heptyl-1,3-dioxolan-2-yl)cyclopropyl]pentan-3-ol.

Molecular Properties

• Compound Name: (4S)-4-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-(benzenesulfonyl)-1-[1-(2-heptyl-1,3-dioxolan-2-yl)cyclopropyl]pentan-3-ol
• PubChem CID: 87934182
• Molecular Formula: C55H92O7SSi2
• Molecular Weight: 953.57 g/mol
• Exact Mass: 952.61
• IUPAC Name: (4S)-4-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-(benzenesulfonyl)-1-[1-(2-heptyl-1,3-dioxolan-2-yl)cyclopropyl]pentan-3-ol
• SMILES: C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C(O)C(CC4(C5(CCCCCCC)OCCO5)CC4)S(=O)(=O)c4ccccc4)CC[C@@H]23)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C55H92O7SSi2/c1-15-16-17-18-22-32-55(59-35-36-60-55)54(33-34-54)39-49(63(57,58)45-25-20-19-21-26-45)50(56)41(3)46-29-30-47-42(24-23-31-53(46,47)10)27-28-43-37-44(61-64(11,12)51(4,5)6)38-48(40(43)2)62-65(13,14)52(7,8)9/h19-21,25-28,41,44,46-50,56H,2,15-18,22-24,29-39H2,1,3-14H3/b42-27+,43-28-/t41-,44+,46+,47-,48-,49?,50?,53+/m0/s1
• InChIKey: AFKQNOSGFAZTLH-QRVVNFIFSA-N
• XLogP: 14.30
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	953.57
LogP ≤ 5	14.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 (4S)-4-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-(benzenesulfonyl)-1-[1-(2-heptyl-1,3-dioxolan-2-yl)cyclopropyl]pentan-3-ol?

The IUPAC name of (4S)-4-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-(benzenesulfonyl)-1-[1-(2-heptyl-1,3-dioxolan-2-yl)cyclopropyl]pentan-3-ol (CID 87934182) is (4S)-4-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-(benzenesulfonyl)-1-[1-(2-heptyl-1,3-dioxolan-2-yl)cyclopropyl]pentan-3-ol.

What is the SMILES notation for (4S)-4-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-(benzenesulfonyl)-1-[1-(2-heptyl-1,3-dioxolan-2-yl)cyclopropyl]pentan-3-ol?

The canonical SMILES for (4S)-4-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-(benzenesulfonyl)-1-[1-(2-heptyl-1,3-dioxolan-2-yl)cyclopropyl]pentan-3-ol is C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C(O)C(CC4(C5(CCCCCCC)OCCO5)CC4)S(=O)(=O)c4ccccc4)CC[C@@H]23)C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (4S)-4-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-(benzenesulfonyl)-1-[1-(2-heptyl-1,3-dioxolan-2-yl)cyclopropyl]pentan-3-ol?

The InChIKey is AFKQNOSGFAZTLH-QRVVNFIFSA-N. The full InChI is InChI=1S/C55H92O7SSi2/c1-15-16-17-18-22-32-55(59-35-36-60-55)54(33-34-54)39-49(63(57,58)45-25-20-19-21-26-45)50(56)41(3)46-29-30-47-42(24-23-31-53(46,47)10)27-28-43-37-44(61-64(11,12)51(4,5)6)38-48(40(43)2)62-65(13,14)52(7,8)9/h19-21,25-28,41,44,46-50,56H,2,15-18,22-24,29-39H2,1,3-14H3/b42-27+,43-28-/t41-,44+,46+,47-,48-,49?,50?,53+/m0/s1.

What are the key properties of (4S)-4-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-(benzenesulfonyl)-1-[1-(2-heptyl-1,3-dioxolan-2-yl)cyclopropyl]pentan-3-ol?

(4S)-4-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-(benzenesulfonyl)-1-[1-(2-heptyl-1,3-dioxolan-2-yl)cyclopropyl]pentan-3-ol has a molecular weight of 953.57 g/mol, XLogP of 14.30, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-(benzenesulfonyl)-1-[1-(2-heptyl-1,3-dioxolan-2-yl)cyclopropyl]pentan-3-ol is sourced from PubChem (CID 87934182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).