[(1S,5R)-3-[2-[(1R,3aR,7aR)-1-[(2S)-3-(benzenesulfonyl)-5-(2,2,4-trimethyl-1,3-dioxolan-4-yl)pentan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane

C48H80O6SSi2 — CID 54065799

About [(1S,5R)-3-[2-[(1R,3aR,7aR)-1-[(2S)-3-(benzenesulfonyl)-5-(2,2,4-trimethyl-1,3-dioxolan-4-yl)pentan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane

[(1S,5R)-3-[2-[(1R,3aR,7aR)-1-[(2S)-3-(benzenesulfonyl)-5-(2,2,4-trimethyl-1,3-dioxolan-4-yl)pentan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 54065799) has the molecular formula C48H80O6SSi2 and a molecular weight of 841.40 g/mol. Its IUPAC name is [(1S,5R)-3-[2-[(1R,3aR,7aR)-1-[(2S)-3-(benzenesulfonyl)-5-(2,2,4-trimethyl-1,3-dioxolan-4-yl)pentan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

• Compound Name: [(1S,5R)-3-[2-[(1R,3aR,7aR)-1-[(2S)-3-(benzenesulfonyl)-5-(2,2,4-trimethyl-1,3-dioxolan-4-yl)pentan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane
• PubChem CID: 54065799
• Molecular Formula: C48H80O6SSi2
• Molecular Weight: 841.40 g/mol
• Exact Mass: 840.52
• IUPAC Name: [(1S,5R)-3-[2-[(1R,3aR,7aR)-1-[(2S)-3-(benzenesulfonyl)-5-(2,2,4-trimethyl-1,3-dioxolan-4-yl)pentan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane
• SMILES: CC1=C(C=CC2=CCC[C@]3(C)[C@@H]([C@H](C)C(CCC4(C)COC(C)(C)O4)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/C48H80O6SSi2/c1-34-37(31-38(52-56(13,14)44(3,4)5)32-42(34)53-57(15,16)45(6,7)8)25-24-36-21-20-29-48(12)40(26-27-41(36)48)35(2)43(55(49,50)39-22-18-17-19-23-39)28-30-47(11)33-51-46(9,10)54-47/h17-19,21-25,35,38,40-43H,20,26-33H2,1-16H3/t35-,38+,40+,41-,42-,43?,47?,48+/m0/s1
• InChIKey: MCWAQSJOZRMYLL-NOGLEAKUSA-N
• XLogP: 12.99
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.40
LogP ≤ 5	12.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-3-[2-[(1R,3aR,7aR)-1-[(2S)-3-(benzenesulfonyl)-5-(2,2,4-trimethyl-1,3-dioxolan-4-yl)pentan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane?

The IUPAC name of [(1S,5R)-3-[2-[(1R,3aR,7aR)-1-[(2S)-3-(benzenesulfonyl)-5-(2,2,4-trimethyl-1,3-dioxolan-4-yl)pentan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane (CID 54065799) is [(1S,5R)-3-[2-[(1R,3aR,7aR)-1-[(2S)-3-(benzenesulfonyl)-5-(2,2,4-trimethyl-1,3-dioxolan-4-yl)pentan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane.

What is the SMILES notation for [(1S,5R)-3-[2-[(1R,3aR,7aR)-1-[(2S)-3-(benzenesulfonyl)-5-(2,2,4-trimethyl-1,3-dioxolan-4-yl)pentan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane?

The canonical SMILES for [(1S,5R)-3-[2-[(1R,3aR,7aR)-1-[(2S)-3-(benzenesulfonyl)-5-(2,2,4-trimethyl-1,3-dioxolan-4-yl)pentan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane is CC1=C(C=CC2=CCC[C@]3(C)[C@@H]([C@H](C)C(CCC4(C)COC(C)(C)O4)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 [(1S,5R)-3-[2-[(1R,3aR,7aR)-1-[(2S)-3-(benzenesulfonyl)-5-(2,2,4-trimethyl-1,3-dioxolan-4-yl)pentan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane?

The InChIKey is MCWAQSJOZRMYLL-NOGLEAKUSA-N. The full InChI is InChI=1S/C48H80O6SSi2/c1-34-37(31-38(52-56(13,14)44(3,4)5)32-42(34)53-57(15,16)45(6,7)8)25-24-36-21-20-29-48(12)40(26-27-41(36)48)35(2)43(55(49,50)39-22-18-17-19-23-39)28-30-47(11)33-51-46(9,10)54-47/h17-19,21-25,35,38,40-43H,20,26-33H2,1-16H3/t35-,38+,40+,41-,42-,43?,47?,48+/m0/s1.

What are the key properties of [(1S,5R)-3-[2-[(1R,3aR,7aR)-1-[(2S)-3-(benzenesulfonyl)-5-(2,2,4-trimethyl-1,3-dioxolan-4-yl)pentan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane?

[(1S,5R)-3-[2-[(1R,3aR,7aR)-1-[(2S)-3-(benzenesulfonyl)-5-(2,2,4-trimethyl-1,3-dioxolan-4-yl)pentan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 841.40 g/mol, XLogP of 12.99, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,5R)-3-[2-[(1R,3aR,7aR)-1-[(2S)-3-(benzenesulfonyl)-5-(2,2,4-trimethyl-1,3-dioxolan-4-yl)pentan-2-yl]-7a-methyl-1,2,3,3a,6,7-hexahydroinden-4-yl]ethenyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 54065799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).