[(1R,4R,6R)-3-(benzenesulfonyl)-4-methyl-6-(phenylmethoxymethyl)cyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane

C27H38O4SSi — CID 10528960

IUPAC[(1R,4R,6R)-3-(benzenesulfonyl)-4-methyl-6-(phenylmethoxymethyl)cyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane
SMILESC[C@@H]1C[C@H](COCc2ccccc2)[C@@H](O[Si](C)(C)C(C)(C)C)C=C1S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H38O4SSi/c1-21-17-23(20-30-19-22-13-9-7-10-14-22)25(31-33(5,6)27(2,3)4)18-26(21)32(28,29)24-15-11-8-12-16-24/h7-16,18,21,23,25H,17,19-20H2,1-6H3/t21-,23-,25+/m1/s1
InChIKeyBZPRGXMQZHMMKB-PFATUAPWSA-N
MW486.75 g/mol
LogP6.61
Rot. Bonds8

About [(1R,4R,6R)-3-(benzenesulfonyl)-4-methyl-6-(phenylmethoxymethyl)cyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane

[(1R,4R,6R)-3-(benzenesulfonyl)-4-methyl-6-(phenylmethoxymethyl)cyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 10528960) has the molecular formula C27H38O4SSi and a molecular weight of 486.75 g/mol. Its IUPAC name is [(1R,4R,6R)-3-(benzenesulfonyl)-4-methyl-6-(phenylmethoxymethyl)cyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(1R,4R,6R)-3-(benzenesulfonyl)-4-methyl-6-(phenylmethoxymethyl)cyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane
PubChem CID10528960
Molecular FormulaC27H38O4SSi
Molecular Weight486.75 g/mol
Exact Mass486.23
IUPAC Name[(1R,4R,6R)-3-(benzenesulfonyl)-4-methyl-6-(phenylmethoxymethyl)cyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane
SMILESC[C@@H]1C[C@H](COCc2ccccc2)[C@@H](O[Si](C)(C)C(C)(C)C)C=C1S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H38O4SSi/c1-21-17-23(20-30-19-22-13-9-7-10-14-22)25(31-33(5,6)27(2,3)4)18-26(21)32(28,29)24-15-11-8-12-16-24/h7-16,18,21,23,25H,17,19-20H2,1-6H3/t21-,23-,25+/m1/s1
InChIKeyBZPRGXMQZHMMKB-PFATUAPWSA-N
XLogP6.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.75
LogP ≤ 56.61
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,4R,6R)-3-(benzenesulfonyl)-4-methyl-6-(phenylmethoxymethyl)cyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(1R,4R,6R)-3-(benzenesulfonyl)-4-methyl-6-(phenylmethoxymethyl)cyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane (CID 10528960) is [(1R,4R,6R)-3-(benzenesulfonyl)-4-methyl-6-(phenylmethoxymethyl)cyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(1R,4R,6R)-3-(benzenesulfonyl)-4-methyl-6-(phenylmethoxymethyl)cyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(1R,4R,6R)-3-(benzenesulfonyl)-4-methyl-6-(phenylmethoxymethyl)cyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane is C[C@@H]1C[C@H](COCc2ccccc2)[C@@H](O[Si](C)(C)C(C)(C)C)C=C1S(=O)(=O)c1ccccc1.
What is the InChIKey of [(1R,4R,6R)-3-(benzenesulfonyl)-4-methyl-6-(phenylmethoxymethyl)cyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is BZPRGXMQZHMMKB-PFATUAPWSA-N. The full InChI is InChI=1S/C27H38O4SSi/c1-21-17-23(20-30-19-22-13-9-7-10-14-22)25(31-33(5,6)27(2,3)4)18-26(21)32(28,29)24-15-11-8-12-16-24/h7-16,18,21,23,25H,17,19-20H2,1-6H3/t21-,23-,25+/m1/s1.
What are the key properties of [(1R,4R,6R)-3-(benzenesulfonyl)-4-methyl-6-(phenylmethoxymethyl)cyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane?
[(1R,4R,6R)-3-(benzenesulfonyl)-4-methyl-6-(phenylmethoxymethyl)cyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 486.75 g/mol, XLogP of 6.61, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R,6R)-3-(benzenesulfonyl)-4-methyl-6-(phenylmethoxymethyl)cyclohex-2-en-1-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 10528960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).