[(1S,5R)-3-[2-[(1R,3aR,7aR)-1-[(2S)-3-(benzenesulfonyl)-6-methyl-6-(oxan-2-yloxy)heptan-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

C50H84O6SSi2 — CID 54104172

About [(1S,5R)-3-[2-[(1R,3aR,7aR)-1-[(2S)-3-(benzenesulfonyl)-6-methyl-6-(oxan-2-yloxy)heptan-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)-6-methyl-6-(oxan-2-yloxy)heptan-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 54104172) has the molecular formula C50H84O6SSi2 and a molecular weight of 869.45 g/mol. Its IUPAC name is [(1S,5R)-3-[2-[(1R,3aR,7aR)-1-[(2S)-3-(benzenesulfonyl)-6-methyl-6-(oxan-2-yloxy)heptan-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)-6-methyl-6-(oxan-2-yloxy)heptan-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: 54104172
• Molecular Formula: C50H84O6SSi2
• Molecular Weight: 869.45 g/mol
• Exact Mass: 868.55
• IUPAC Name: [(1S,5R)-3-[2-[(1R,3aR,7aR)-1-[(2S)-3-(benzenesulfonyl)-6-methyl-6-(oxan-2-yloxy)heptan-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(CCC(C)(C)OC4CCCCO4)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/C50H84O6SSi2/c1-36-39(34-40(55-58(12,13)47(3,4)5)35-44(36)56-59(14,15)48(6,7)8)27-26-38-22-21-31-50(11)42(28-29-43(38)50)37(2)45(57(51,52)41-23-17-16-18-24-41)30-32-49(9,10)54-46-25-19-20-33-53-46/h16-18,22-24,26-27,37,40,42-46H,19-21,25,28-35H2,1-15H3/t37-,40+,42+,43-,44-,45?,46?,50+/m0/s1
• InChIKey: NCONLLISSOKJII-IFDDAUGASA-N
• XLogP: 13.77
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.45
LogP ≤ 5	13.77
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)-6-methyl-6-(oxan-2-yloxy)heptan-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)-6-methyl-6-(oxan-2-yloxy)heptan-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 54104172) is [(1S,5R)-3-[2-[(1R,3aR,7aR)-1-[(2S)-3-(benzenesulfonyl)-6-methyl-6-(oxan-2-yloxy)heptan-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)-6-methyl-6-(oxan-2-yloxy)heptan-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)-6-methyl-6-(oxan-2-yloxy)heptan-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(CCC(C)(C)OC4CCCCO4)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)-6-methyl-6-(oxan-2-yloxy)heptan-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 NCONLLISSOKJII-IFDDAUGASA-N. The full InChI is InChI=1S/C50H84O6SSi2/c1-36-39(34-40(55-58(12,13)47(3,4)5)35-44(36)56-59(14,15)48(6,7)8)27-26-38-22-21-31-50(11)42(28-29-43(38)50)37(2)45(57(51,52)41-23-17-16-18-24-41)30-32-49(9,10)54-46-25-19-20-33-53-46/h16-18,22-24,26-27,37,40,42-46H,19-21,25,28-35H2,1-15H3/t37-,40+,42+,43-,44-,45?,46?,50+/m0/s1.

What are the key properties of [(1S,5R)-3-[2-[(1R,3aR,7aR)-1-[(2S)-3-(benzenesulfonyl)-6-methyl-6-(oxan-2-yloxy)heptan-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)-6-methyl-6-(oxan-2-yloxy)heptan-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 869.45 g/mol, XLogP of 13.77, 15 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)-6-methyl-6-(oxan-2-yloxy)heptan-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 54104172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).