(2S)-2-[(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]-4-(benzenesulfonyl)-6-[1-(2-butyl-1,3-dioxolan-2-yl)cyclopropyl]hexan-3-ol

C53H88O7SSi2 — CID 87934157

About (2S)-2-[(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]-4-(benzenesulfonyl)-6-[1-(2-butyl-1,3-dioxolan-2-yl)cyclopropyl]hexan-3-ol

(2S)-2-[(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]-4-(benzenesulfonyl)-6-[1-(2-butyl-1,3-dioxolan-2-yl)cyclopropyl]hexan-3-ol (PubChem CID 87934157) has the molecular formula C53H88O7SSi2 and a molecular weight of 925.52 g/mol. Its IUPAC name is (2S)-2-[(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]-4-(benzenesulfonyl)-6-[1-(2-butyl-1,3-dioxolan-2-yl)cyclopropyl]hexan-3-ol.

Molecular Properties

• Compound Name: (2S)-2-[(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]-4-(benzenesulfonyl)-6-[1-(2-butyl-1,3-dioxolan-2-yl)cyclopropyl]hexan-3-ol
• PubChem CID: 87934157
• Molecular Formula: C53H88O7SSi2
• Molecular Weight: 925.52 g/mol
• Exact Mass: 924.58
• IUPAC Name: (2S)-2-[(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]-4-(benzenesulfonyl)-6-[1-(2-butyl-1,3-dioxolan-2-yl)cyclopropyl]hexan-3-ol
• SMILES: C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C(O)C(CCC4(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/C53H88O7SSi2/c1-15-16-30-53(57-34-35-58-53)52(32-33-52)31-28-47(61(55,56)43-22-18-17-19-23-43)48(54)39(3)44-26-27-45-40(21-20-29-51(44,45)10)24-25-41-36-42(59-62(11,12)49(4,5)6)37-46(38(41)2)60-63(13,14)50(7,8)9/h17-19,22-25,39,42,44-48,54H,2,15-16,20-21,26-37H2,1,3-14H3/b40-24+,41-25-/t39-,42+,44+,45-,46-,47?,48?,51+/m0/s1
• InChIKey: AVWSWXWRYAAPHC-QREBNFJXSA-N
• XLogP: 13.52
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	925.52
LogP ≤ 5	13.52
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 (2S)-2-[(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]-4-(benzenesulfonyl)-6-[1-(2-butyl-1,3-dioxolan-2-yl)cyclopropyl]hexan-3-ol?

The IUPAC name of (2S)-2-[(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]-4-(benzenesulfonyl)-6-[1-(2-butyl-1,3-dioxolan-2-yl)cyclopropyl]hexan-3-ol (CID 87934157) is (2S)-2-[(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]-4-(benzenesulfonyl)-6-[1-(2-butyl-1,3-dioxolan-2-yl)cyclopropyl]hexan-3-ol.

What is the SMILES notation for (2S)-2-[(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]-4-(benzenesulfonyl)-6-[1-(2-butyl-1,3-dioxolan-2-yl)cyclopropyl]hexan-3-ol?

The canonical SMILES for (2S)-2-[(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]-4-(benzenesulfonyl)-6-[1-(2-butyl-1,3-dioxolan-2-yl)cyclopropyl]hexan-3-ol is C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C(O)C(CCC4(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 (2S)-2-[(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]-4-(benzenesulfonyl)-6-[1-(2-butyl-1,3-dioxolan-2-yl)cyclopropyl]hexan-3-ol?

The InChIKey is AVWSWXWRYAAPHC-QREBNFJXSA-N. The full InChI is InChI=1S/C53H88O7SSi2/c1-15-16-30-53(57-34-35-58-53)52(32-33-52)31-28-47(61(55,56)43-22-18-17-19-23-43)48(54)39(3)44-26-27-45-40(21-20-29-51(44,45)10)24-25-41-36-42(59-62(11,12)49(4,5)6)37-46(38(41)2)60-63(13,14)50(7,8)9/h17-19,22-25,39,42,44-48,54H,2,15-16,20-21,26-37H2,1,3-14H3/b40-24+,41-25-/t39-,42+,44+,45-,46-,47?,48?,51+/m0/s1.

What are the key properties of (2S)-2-[(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]-4-(benzenesulfonyl)-6-[1-(2-butyl-1,3-dioxolan-2-yl)cyclopropyl]hexan-3-ol?

(2S)-2-[(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]-4-(benzenesulfonyl)-6-[1-(2-butyl-1,3-dioxolan-2-yl)cyclopropyl]hexan-3-ol has a molecular weight of 925.52 g/mol, XLogP of 13.52, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(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]-4-(benzenesulfonyl)-6-[1-(2-butyl-1,3-dioxolan-2-yl)cyclopropyl]hexan-3-ol is sourced from PubChem (CID 87934157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).