(6S)-6-[(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]-5-(benzenesulfonyl)-2-methylheptan-3-ol

C45H76O5SSi2 — CID 11029113

About (6S)-6-[(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]-5-(benzenesulfonyl)-2-methylheptan-3-ol

(6S)-6-[(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]-5-(benzenesulfonyl)-2-methylheptan-3-ol (PubChem CID 11029113) has the molecular formula C45H76O5SSi2 and a molecular weight of 785.34 g/mol. Its IUPAC name is (6S)-6-[(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]-5-(benzenesulfonyl)-2-methylheptan-3-ol.

Molecular Properties

• Compound Name: (6S)-6-[(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]-5-(benzenesulfonyl)-2-methylheptan-3-ol
• PubChem CID: 11029113
• Molecular Formula: C45H76O5SSi2
• Molecular Weight: 785.34 g/mol
• Exact Mass: 784.50
• IUPAC Name: (6S)-6-[(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]-5-(benzenesulfonyl)-2-methylheptan-3-ol
• SMILES: C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C(CC(O)C(C)C)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/C45H76O5SSi2/c1-31(2)40(46)30-42(51(47,48)37-21-17-16-18-22-37)33(4)38-25-26-39-34(20-19-27-45(38,39)11)23-24-35-28-36(49-52(12,13)43(5,6)7)29-41(32(35)3)50-53(14,15)44(8,9)10/h16-18,21-24,31,33,36,38-42,46H,3,19-20,25-30H2,1-2,4-15H3/b34-23+,35-24-/t33-,36+,38+,39-,40?,41-,42?,45+/m0/s1
• InChIKey: WVOHNJGUDQQSCG-AGXVZTKDSA-N
• XLogP: 12.07
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.34
LogP ≤ 5	12.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-6-[(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]-5-(benzenesulfonyl)-2-methylheptan-3-ol?

The IUPAC name of (6S)-6-[(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]-5-(benzenesulfonyl)-2-methylheptan-3-ol (CID 11029113) is (6S)-6-[(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]-5-(benzenesulfonyl)-2-methylheptan-3-ol.

What is the SMILES notation for (6S)-6-[(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]-5-(benzenesulfonyl)-2-methylheptan-3-ol?

The canonical SMILES for (6S)-6-[(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]-5-(benzenesulfonyl)-2-methylheptan-3-ol is C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C(CC(O)C(C)C)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 (6S)-6-[(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]-5-(benzenesulfonyl)-2-methylheptan-3-ol?

The InChIKey is WVOHNJGUDQQSCG-AGXVZTKDSA-N. The full InChI is InChI=1S/C45H76O5SSi2/c1-31(2)40(46)30-42(51(47,48)37-21-17-16-18-22-37)33(4)38-25-26-39-34(20-19-27-45(38,39)11)23-24-35-28-36(49-52(12,13)43(5,6)7)29-41(32(35)3)50-53(14,15)44(8,9)10/h16-18,21-24,31,33,36,38-42,46H,3,19-20,25-30H2,1-2,4-15H3/b34-23+,35-24-/t33-,36+,38+,39-,40?,41-,42?,45+/m0/s1.

What are the key properties of (6S)-6-[(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]-5-(benzenesulfonyl)-2-methylheptan-3-ol?

(6S)-6-[(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]-5-(benzenesulfonyl)-2-methylheptan-3-ol has a molecular weight of 785.34 g/mol, XLogP of 12.07, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-[(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]-5-(benzenesulfonyl)-2-methylheptan-3-ol is sourced from PubChem (CID 11029113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).