(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-butyl-1,3-dioxolan-2-yl)cyclopropyl]pentan-3-ol

C52H86O7SSi2 — CID 87934214

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-butyl-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-butyl-1,3-dioxolan-2-yl)cyclopropyl]pentan-3-ol (PubChem CID 87934214) has the molecular formula C52H86O7SSi2 and a molecular weight of 911.49 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-butyl-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-butyl-1,3-dioxolan-2-yl)cyclopropyl]pentan-3-ol
• PubChem CID: 87934214
• Molecular Formula: C52H86O7SSi2
• Molecular Weight: 911.49 g/mol
• Exact Mass: 910.56
• 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-butyl-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(CCCC)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/C52H86O7SSi2/c1-15-16-29-52(56-32-33-57-52)51(30-31-51)36-46(60(54,55)42-22-18-17-19-23-42)47(53)38(3)43-26-27-44-39(21-20-28-50(43,44)10)24-25-40-34-41(58-61(11,12)48(4,5)6)35-45(37(40)2)59-62(13,14)49(7,8)9/h17-19,22-25,38,41,43-47,53H,2,15-16,20-21,26-36H2,1,3-14H3/b39-24+,40-25-/t38-,41+,43+,44-,45-,46?,47?,50+/m0/s1
• InChIKey: CXNVBQOGKIDVLQ-QFKSJCGKSA-N
• XLogP: 13.13
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	911.49
LogP ≤ 5	13.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-butyl-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-butyl-1,3-dioxolan-2-yl)cyclopropyl]pentan-3-ol (CID 87934214) 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-butyl-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-butyl-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-butyl-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(CCCC)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-butyl-1,3-dioxolan-2-yl)cyclopropyl]pentan-3-ol?

The InChIKey is CXNVBQOGKIDVLQ-QFKSJCGKSA-N. The full InChI is InChI=1S/C52H86O7SSi2/c1-15-16-29-52(56-32-33-57-52)51(30-31-51)36-46(60(54,55)42-22-18-17-19-23-42)47(53)38(3)43-26-27-44-39(21-20-28-50(43,44)10)24-25-40-34-41(58-61(11,12)48(4,5)6)35-45(37(40)2)59-62(13,14)49(7,8)9/h17-19,22-25,38,41,43-47,53H,2,15-16,20-21,26-36H2,1,3-14H3/b39-24+,40-25-/t38-,41+,43+,44-,45-,46?,47?,50+/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-butyl-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-butyl-1,3-dioxolan-2-yl)cyclopropyl]pentan-3-ol has a molecular weight of 911.49 g/mol, XLogP of 13.13, 16 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-butyl-1,3-dioxolan-2-yl)cyclopropyl]pentan-3-ol is sourced from PubChem (CID 87934214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).