(8R)-8-[(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)-2-methylnonan-2-ol

C47H80O5SSi2 — CID 10963884

About (8R)-8-[(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)-2-methylnonan-2-ol

(8R)-8-[(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)-2-methylnonan-2-ol (PubChem CID 10963884) has the molecular formula C47H80O5SSi2 and a molecular weight of 813.39 g/mol. Its IUPAC name is (8R)-8-[(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)-2-methylnonan-2-ol.

Molecular Properties

• Compound Name: (8R)-8-[(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)-2-methylnonan-2-ol
• PubChem CID: 10963884
• Molecular Formula: C47H80O5SSi2
• Molecular Weight: 813.39 g/mol
• Exact Mass: 812.53
• IUPAC Name: (8R)-8-[(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)-2-methylnonan-2-ol
• SMILES: C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(CC(C)(C)O)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/C47H80O5SSi2/c1-34(21-19-25-40(33-46(9,10)48)53(49,50)39-23-17-16-18-24-39)41-28-29-42-36(22-20-30-47(41,42)11)26-27-37-31-38(51-54(12,13)44(3,4)5)32-43(35(37)2)52-55(14,15)45(6,7)8/h16-18,23-24,26-27,34,38,40-43,48H,2,19-22,25,28-33H2,1,3-15H3/b36-26+,37-27-/t34-,38-,40?,41-,42+,43+,47-/m1/s1
• InChIKey: OBKRANTUDNSWCV-FIPCBQKNSA-N
• XLogP: 13.00
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.39
LogP ≤ 5	13.00
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 (8R)-8-[(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)-2-methylnonan-2-ol?

The IUPAC name of (8R)-8-[(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)-2-methylnonan-2-ol (CID 10963884) is (8R)-8-[(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)-2-methylnonan-2-ol.

What is the SMILES notation for (8R)-8-[(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)-2-methylnonan-2-ol?

The canonical SMILES for (8R)-8-[(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)-2-methylnonan-2-ol is C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(CC(C)(C)O)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 (8R)-8-[(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)-2-methylnonan-2-ol?

The InChIKey is OBKRANTUDNSWCV-FIPCBQKNSA-N. The full InChI is InChI=1S/C47H80O5SSi2/c1-34(21-19-25-40(33-46(9,10)48)53(49,50)39-23-17-16-18-24-39)41-28-29-42-36(22-20-30-47(41,42)11)26-27-37-31-38(51-54(12,13)44(3,4)5)32-43(35(37)2)52-55(14,15)45(6,7)8/h16-18,23-24,26-27,34,38,40-43,48H,2,19-22,25,28-33H2,1,3-15H3/b36-26+,37-27-/t34-,38-,40?,41-,42+,43+,47-/m1/s1.

What are the key properties of (8R)-8-[(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)-2-methylnonan-2-ol?

(8R)-8-[(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)-2-methylnonan-2-ol has a molecular weight of 813.39 g/mol, XLogP of 13.00, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (8R)-8-[(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)-2-methylnonan-2-ol is sourced from PubChem (CID 10963884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).