(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-heptyl-1,3-dioxolan-2-yl)cyclopropyl]hexan-3-ol

C56H94O7SSi2 — CID 87934036

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-heptyl-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-heptyl-1,3-dioxolan-2-yl)cyclopropyl]hexan-3-ol (PubChem CID 87934036) has the molecular formula C56H94O7SSi2 and a molecular weight of 967.60 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-heptyl-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-heptyl-1,3-dioxolan-2-yl)cyclopropyl]hexan-3-ol
• PubChem CID: 87934036
• Molecular Formula: C56H94O7SSi2
• Molecular Weight: 967.60 g/mol
• Exact Mass: 966.63
• 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-heptyl-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(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/C56H94O7SSi2/c1-15-16-17-18-22-33-56(60-37-38-61-56)55(35-36-55)34-31-50(64(58,59)46-25-20-19-21-26-46)51(57)42(3)47-29-30-48-43(24-23-32-54(47,48)10)27-28-44-39-45(62-65(11,12)52(4,5)6)40-49(41(44)2)63-66(13,14)53(7,8)9/h19-21,25-28,42,45,47-51,57H,2,15-18,22-24,29-40H2,1,3-14H3/b43-27+,44-28-/t42-,45+,47+,48-,49-,50?,51?,54+/m0/s1
• InChIKey: HIULRTFKJICKHT-PJQINCIUSA-N
• XLogP: 14.69
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	967.60
LogP ≤ 5	14.69
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 (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-heptyl-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-heptyl-1,3-dioxolan-2-yl)cyclopropyl]hexan-3-ol (CID 87934036) 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-heptyl-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-heptyl-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-heptyl-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(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 (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-heptyl-1,3-dioxolan-2-yl)cyclopropyl]hexan-3-ol?

The InChIKey is HIULRTFKJICKHT-PJQINCIUSA-N. The full InChI is InChI=1S/C56H94O7SSi2/c1-15-16-17-18-22-33-56(60-37-38-61-56)55(35-36-55)34-31-50(64(58,59)46-25-20-19-21-26-46)51(57)42(3)47-29-30-48-43(24-23-32-54(47,48)10)27-28-44-39-45(62-65(11,12)52(4,5)6)40-49(41(44)2)63-66(13,14)53(7,8)9/h19-21,25-28,42,45,47-51,57H,2,15-18,22-24,29-40H2,1,3-14H3/b43-27+,44-28-/t42-,45+,47+,48-,49-,50?,51?,54+/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-heptyl-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-heptyl-1,3-dioxolan-2-yl)cyclopropyl]hexan-3-ol has a molecular weight of 967.60 g/mol, XLogP of 14.69, 20 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-heptyl-1,3-dioxolan-2-yl)cyclopropyl]hexan-3-ol is sourced from PubChem (CID 87934036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).