[(2S,5R)-3-(benzenesulfonyl)-5-methoxy-2-methylcyclohex-3-en-1-yl]oxy-tert-butyl-dimethylsilane

C20H32O4SSi — CID 91147482

IUPAC[(2S,5R)-3-(benzenesulfonyl)-5-methoxy-2-methylcyclohex-3-en-1-yl]oxy-tert-butyl-dimethylsilane
SMILESCO[C@H]1C=C(S(=O)(=O)c2ccccc2)[C@@H](C)C(O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C20H32O4SSi/c1-15-18(24-26(6,7)20(2,3)4)13-16(23-5)14-19(15)25(21,22)17-11-9-8-10-12-17/h8-12,14-16,18H,13H2,1-7H3/t15-,16+,18?/m0/s1
InChIKeyUYKNJRKVKPBIGU-SWQDIRLTSA-N
MW396.63 g/mol
LogP4.79
Rot. Bonds5

About [(2S,5R)-3-(benzenesulfonyl)-5-methoxy-2-methylcyclohex-3-en-1-yl]oxy-tert-butyl-dimethylsilane

[(2S,5R)-3-(benzenesulfonyl)-5-methoxy-2-methylcyclohex-3-en-1-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 91147482) has the molecular formula C20H32O4SSi and a molecular weight of 396.63 g/mol. Its IUPAC name is [(2S,5R)-3-(benzenesulfonyl)-5-methoxy-2-methylcyclohex-3-en-1-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(2S,5R)-3-(benzenesulfonyl)-5-methoxy-2-methylcyclohex-3-en-1-yl]oxy-tert-butyl-dimethylsilane
PubChem CID91147482
Molecular FormulaC20H32O4SSi
Molecular Weight396.63 g/mol
Exact Mass396.18
IUPAC Name[(2S,5R)-3-(benzenesulfonyl)-5-methoxy-2-methylcyclohex-3-en-1-yl]oxy-tert-butyl-dimethylsilane
SMILESCO[C@H]1C=C(S(=O)(=O)c2ccccc2)[C@@H](C)C(O[Si](C)(C)C(C)(C)C)C1
InChIInChI=1S/C20H32O4SSi/c1-15-18(24-26(6,7)20(2,3)4)13-16(23-5)14-19(15)25(21,22)17-11-9-8-10-12-17/h8-12,14-16,18H,13H2,1-7H3/t15-,16+,18?/m0/s1
InChIKeyUYKNJRKVKPBIGU-SWQDIRLTSA-N
XLogP4.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.63
LogP ≤ 54.79
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 [(2S,5R)-3-(benzenesulfonyl)-5-methoxy-2-methylcyclohex-3-en-1-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(2S,5R)-3-(benzenesulfonyl)-5-methoxy-2-methylcyclohex-3-en-1-yl]oxy-tert-butyl-dimethylsilane (CID 91147482) is [(2S,5R)-3-(benzenesulfonyl)-5-methoxy-2-methylcyclohex-3-en-1-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(2S,5R)-3-(benzenesulfonyl)-5-methoxy-2-methylcyclohex-3-en-1-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(2S,5R)-3-(benzenesulfonyl)-5-methoxy-2-methylcyclohex-3-en-1-yl]oxy-tert-butyl-dimethylsilane is CO[C@H]1C=C(S(=O)(=O)c2ccccc2)[C@@H](C)C(O[Si](C)(C)C(C)(C)C)C1.
What is the InChIKey of [(2S,5R)-3-(benzenesulfonyl)-5-methoxy-2-methylcyclohex-3-en-1-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is UYKNJRKVKPBIGU-SWQDIRLTSA-N. The full InChI is InChI=1S/C20H32O4SSi/c1-15-18(24-26(6,7)20(2,3)4)13-16(23-5)14-19(15)25(21,22)17-11-9-8-10-12-17/h8-12,14-16,18H,13H2,1-7H3/t15-,16+,18?/m0/s1.
What are the key properties of [(2S,5R)-3-(benzenesulfonyl)-5-methoxy-2-methylcyclohex-3-en-1-yl]oxy-tert-butyl-dimethylsilane?
[(2S,5R)-3-(benzenesulfonyl)-5-methoxy-2-methylcyclohex-3-en-1-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 396.63 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-3-(benzenesulfonyl)-5-methoxy-2-methylcyclohex-3-en-1-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 91147482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).