benzyl (2S)-2-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propanoate

C40H66O4Si2 — CID 139760172

About benzyl (2S)-2-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propanoate

benzyl (2S)-2-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propanoate (PubChem CID 139760172) has the molecular formula C40H66O4Si2 and a molecular weight of 667.14 g/mol. Its IUPAC name is benzyl (2S)-2-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propanoate.

Molecular Properties

• Compound Name: benzyl (2S)-2-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propanoate
• PubChem CID: 139760172
• Molecular Formula: C40H66O4Si2
• Molecular Weight: 667.14 g/mol
• Exact Mass: 666.45
• IUPAC Name: benzyl (2S)-2-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propanoate
• SMILES: C[C@H](C(=O)OCc1ccccc1)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)C3)CCC[C@]12C
• InChI: InChI=1S/C40H66O4Si2/c1-29(37(41)42-28-30-17-14-13-15-18-30)35-22-23-36-32(19-16-24-40(35,36)8)21-20-31-25-33(43-45(9,10)38(2,3)4)27-34(26-31)44-46(11,12)39(5,6)7/h13-15,17-18,20-21,29,33-36H,16,19,22-28H2,1-12H3/b32-21+/t29-,33+,34+,35+,36-,40+/m0/s1
• InChIKey: MBZCFHXETHFACF-LCNAAHLQSA-N
• XLogP: 11.40
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.14
LogP ≤ 5	11.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propanoate?

The IUPAC name of benzyl (2S)-2-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propanoate (CID 139760172) is benzyl (2S)-2-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propanoate.

What is the SMILES notation for benzyl (2S)-2-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propanoate?

The canonical SMILES for benzyl (2S)-2-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propanoate is C[C@H](C(=O)OCc1ccccc1)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)C3)CCC[C@]12C.

What is the InChIKey of benzyl (2S)-2-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propanoate?

The InChIKey is MBZCFHXETHFACF-LCNAAHLQSA-N. The full InChI is InChI=1S/C40H66O4Si2/c1-29(37(41)42-28-30-17-14-13-15-18-30)35-22-23-36-32(19-16-24-40(35,36)8)21-20-31-25-33(43-45(9,10)38(2,3)4)27-34(26-31)44-46(11,12)39(5,6)7/h13-15,17-18,20-21,29,33-36H,16,19,22-28H2,1-12H3/b32-21+/t29-,33+,34+,35+,36-,40+/m0/s1.

What are the key properties of benzyl (2S)-2-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propanoate?

benzyl (2S)-2-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propanoate has a molecular weight of 667.14 g/mol, XLogP of 11.40, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-[(1R,3aS,4E,7aR)-4-[2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propanoate is sourced from PubChem (CID 139760172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).