(2S)-2-[(1R,3aS,4E,7aR)-4-[(2R)-2-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[3.1.0]hexanyl]propylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propan-1-ol;[(2S)-2-[(1R,3aS,4E,7aR)-4-[(2R)-2-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylsulfonyloxy-1-bicyclo[3.1.0]hexanyl]propylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] benzoate

C64H106O8SSi2 — CID 123279159

About (2S)-2-[(1R,3aS,4E,7aR)-4-[(2R)-2-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[3.1.0]hexanyl]propylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propan-1-ol;[(2S)-2-[(1R,3aS,4E,7aR)-4-[(2R)-2-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylsulfonyloxy-1-bicyclo[3.1.0]hexanyl]propylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] benzoate

(2S)-2-[(1R,3aS,4E,7aR)-4-[(2R)-2-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[3.1.0]hexanyl]propylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propan-1-ol;[(2S)-2-[(1R,3aS,4E,7aR)-4-[(2R)-2-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylsulfonyloxy-1-bicyclo[3.1.0]hexanyl]propylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] benzoate (PubChem CID 123279159) has the molecular formula C64H106O8SSi2 and a molecular weight of 1091.78 g/mol. Its IUPAC name is (2S)-2-[(1R,3aS,4E,7aR)-4-[(2R)-2-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[3.1.0]hexanyl]propylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propan-1-ol;[(2S)-2-[(1R,3aS,4E,7aR)-4-[(2R)-2-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylsulfonyloxy-1-bicyclo[3.1.0]hexanyl]propylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] benzoate.

Molecular Properties

• Compound Name: (2S)-2-[(1R,3aS,4E,7aR)-4-[(2R)-2-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[3.1.0]hexanyl]propylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propan-1-ol;[(2S)-2-[(1R,3aS,4E,7aR)-4-[(2R)-2-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylsulfonyloxy-1-bicyclo[3.1.0]hexanyl]propylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] benzoate
• PubChem CID: 123279159
• Molecular Formula: C64H106O8SSi2
• Molecular Weight: 1091.78 g/mol
• Exact Mass: 1090.71
• IUPAC Name: (2S)-2-[(1R,3aS,4E,7aR)-4-[(2R)-2-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[3.1.0]hexanyl]propylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propan-1-ol;[(2S)-2-[(1R,3aS,4E,7aR)-4-[(2R)-2-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylsulfonyloxy-1-bicyclo[3.1.0]hexanyl]propylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] benzoate
• SMILES: C[C@H](CO)[C@H]1CC[C@H]2/C(=C/[C@@H](C)[C@]34CC3C[C@H](O[Si](C)(C)C(C)(C)C)C4)CCC[C@]12C.C[C@H](COC(=O)c1ccccc1)[C@H]1CC[C@H]2/C(=C/[C@@H](C)[C@]34CC3C[C@H](O[Si](C)(C)C(C)(C)C)C4OS(C)(=O)=O)CCC[C@]12C
• InChI: InChI=1S/C36H56O6SSi.C28H50O2Si/c1-24(23-40-33(37)26-14-11-10-12-15-26)29-17-18-30-27(16-13-19-35(29,30)6)20-25(2)36-22-28(36)21-31(32(36)41-43(7,38)39)42-44(8,9)34(3,4)5;1-19(18-29)24-11-12-25-21(10-9-13-27(24,25)6)14-20(2)28-16-22(28)15-23(17-28)30-31(7,8)26(3,4)5/h10-12,14-15,20,24-25,28-32H,13,16-19,21-23H2,1-9H3;14,19-20,22-25,29H,9-13,15-18H2,1-8H3/b27-20+;21-14+/t24-,25-,28?,29-,30+,31+,32?,35-,36-;19-,20-,22?,23+,24-,25+,27-,28-/m11/s1
• InChIKey: SWURKXVXRLXARD-HUHIFBFDSA-N
• XLogP: 15.99
• TPSA: 108.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1091.78
LogP ≤ 5	15.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R,3aS,4E,7aR)-4-[(2R)-2-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[3.1.0]hexanyl]propylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propan-1-ol;[(2S)-2-[(1R,3aS,4E,7aR)-4-[(2R)-2-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylsulfonyloxy-1-bicyclo[3.1.0]hexanyl]propylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] benzoate?

The IUPAC name of (2S)-2-[(1R,3aS,4E,7aR)-4-[(2R)-2-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[3.1.0]hexanyl]propylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propan-1-ol;[(2S)-2-[(1R,3aS,4E,7aR)-4-[(2R)-2-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylsulfonyloxy-1-bicyclo[3.1.0]hexanyl]propylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] benzoate (CID 123279159) is (2S)-2-[(1R,3aS,4E,7aR)-4-[(2R)-2-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[3.1.0]hexanyl]propylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propan-1-ol;[(2S)-2-[(1R,3aS,4E,7aR)-4-[(2R)-2-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylsulfonyloxy-1-bicyclo[3.1.0]hexanyl]propylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] benzoate.

What is the SMILES notation for (2S)-2-[(1R,3aS,4E,7aR)-4-[(2R)-2-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[3.1.0]hexanyl]propylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propan-1-ol;[(2S)-2-[(1R,3aS,4E,7aR)-4-[(2R)-2-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylsulfonyloxy-1-bicyclo[3.1.0]hexanyl]propylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] benzoate?

The canonical SMILES for (2S)-2-[(1R,3aS,4E,7aR)-4-[(2R)-2-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[3.1.0]hexanyl]propylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propan-1-ol;[(2S)-2-[(1R,3aS,4E,7aR)-4-[(2R)-2-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylsulfonyloxy-1-bicyclo[3.1.0]hexanyl]propylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] benzoate is C[C@H](CO)[C@H]1CC[C@H]2/C(=C/[C@@H](C)[C@]34CC3C[C@H](O[Si](C)(C)C(C)(C)C)C4)CCC[C@]12C.C[C@H](COC(=O)c1ccccc1)[C@H]1CC[C@H]2/C(=C/[C@@H](C)[C@]34CC3C[C@H](O[Si](C)(C)C(C)(C)C)C4OS(C)(=O)=O)CCC[C@]12C.

What is the InChIKey of (2S)-2-[(1R,3aS,4E,7aR)-4-[(2R)-2-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[3.1.0]hexanyl]propylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propan-1-ol;[(2S)-2-[(1R,3aS,4E,7aR)-4-[(2R)-2-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylsulfonyloxy-1-bicyclo[3.1.0]hexanyl]propylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] benzoate?

The InChIKey is SWURKXVXRLXARD-HUHIFBFDSA-N. The full InChI is InChI=1S/C36H56O6SSi.C28H50O2Si/c1-24(23-40-33(37)26-14-11-10-12-15-26)29-17-18-30-27(16-13-19-35(29,30)6)20-25(2)36-22-28(36)21-31(32(36)41-43(7,38)39)42-44(8,9)34(3,4)5;1-19(18-29)24-11-12-25-21(10-9-13-27(24,25)6)14-20(2)28-16-22(28)15-23(17-28)30-31(7,8)26(3,4)5/h10-12,14-15,20,24-25,28-32H,13,16-19,21-23H2,1-9H3;14,19-20,22-25,29H,9-13,15-18H2,1-8H3/b27-20+;21-14+/t24-,25-,28?,29-,30+,31+,32?,35-,36-;19-,20-,22?,23+,24-,25+,27-,28-/m11/s1.

What are the key properties of (2S)-2-[(1R,3aS,4E,7aR)-4-[(2R)-2-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[3.1.0]hexanyl]propylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propan-1-ol;[(2S)-2-[(1R,3aS,4E,7aR)-4-[(2R)-2-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylsulfonyloxy-1-bicyclo[3.1.0]hexanyl]propylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] benzoate?

(2S)-2-[(1R,3aS,4E,7aR)-4-[(2R)-2-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[3.1.0]hexanyl]propylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propan-1-ol;[(2S)-2-[(1R,3aS,4E,7aR)-4-[(2R)-2-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylsulfonyloxy-1-bicyclo[3.1.0]hexanyl]propylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] benzoate has a molecular weight of 1091.78 g/mol, XLogP of 15.99, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(1R,3aS,4E,7aR)-4-[(2R)-2-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[3.1.0]hexanyl]propylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propan-1-ol;[(2S)-2-[(1R,3aS,4E,7aR)-4-[(2R)-2-[(1S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methylsulfonyloxy-1-bicyclo[3.1.0]hexanyl]propylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl] benzoate is sourced from PubChem (CID 123279159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).