[(1R,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-tert-butyl-dimethylsilane

C39H66O4SSi2 — CID 50914357

IUPAC[(1R,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-tert-butyl-dimethylsilane
SMILESC[C@H](CS(=O)(=O)c1ccccc1)[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
InChIInChI=1S/C39H66O4SSi2/c1-29(28-44(40,41)34-18-14-13-15-19-34)35-22-23-36-31(17-16-24-39(35,36)8)21-20-30-25-32(42-45(9,10)37(2,3)4)27-33(26-30)43-46(11,12)38(5,6)7/h13-15,18-21,29,32-33,35-36H,16-17,22-28H2,1-12H3/b31-21+/t29-,32-,33-,35-,36+,39-/m1/s1
InChIKeyUZRINNYAHPGENS-DCXCFBLYSA-N
MW687.19 g/mol
LogP11.13
Rot. Bonds9

About [(1R,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-tert-butyl-dimethylsilane

[(1R,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-tert-butyl-dimethylsilane (PubChem CID 50914357) has the molecular formula C39H66O4SSi2 and a molecular weight of 687.19 g/mol. Its IUPAC name is [(1R,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(1R,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-tert-butyl-dimethylsilane
PubChem CID50914357
Molecular FormulaC39H66O4SSi2
Molecular Weight687.19 g/mol
Exact Mass686.42
IUPAC Name[(1R,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-tert-butyl-dimethylsilane
SMILESC[C@H](CS(=O)(=O)c1ccccc1)[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
InChIInChI=1S/C39H66O4SSi2/c1-29(28-44(40,41)34-18-14-13-15-19-34)35-22-23-36-31(17-16-24-39(35,36)8)21-20-30-25-32(42-45(9,10)37(2,3)4)27-33(26-30)43-46(11,12)38(5,6)7/h13-15,18-21,29,32-33,35-36H,16-17,22-28H2,1-12H3/b31-21+/t29-,32-,33-,35-,36+,39-/m1/s1
InChIKeyUZRINNYAHPGENS-DCXCFBLYSA-N
XLogP11.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.19
LogP ≤ 511.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(1R,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-tert-butyl-dimethylsilane (CID 50914357) is [(1R,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(1R,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(1R,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-tert-butyl-dimethylsilane is C[C@H](CS(=O)(=O)c1ccccc1)[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 [(1R,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-tert-butyl-dimethylsilane?
The InChIKey is UZRINNYAHPGENS-DCXCFBLYSA-N. The full InChI is InChI=1S/C39H66O4SSi2/c1-29(28-44(40,41)34-18-14-13-15-19-34)35-22-23-36-31(17-16-24-39(35,36)8)21-20-30-25-32(42-45(9,10)37(2,3)4)27-33(26-30)43-46(11,12)38(5,6)7/h13-15,18-21,29,32-33,35-36H,16-17,22-28H2,1-12H3/b31-21+/t29-,32-,33-,35-,36+,39-/m1/s1.
What are the key properties of [(1R,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-tert-butyl-dimethylsilane?
[(1R,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-tert-butyl-dimethylsilane has a molecular weight of 687.19 g/mol, XLogP of 11.13, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 50914357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).