[(1R,6R)-3-(benzenesulfonyl)-6-(phenylmethoxymethyl)cyclohexa-2,4-dien-1-yl]oxy-tert-butyl-dimethylsilane

C26H34O4SSi — CID 10695721

IUPAC[(1R,6R)-3-(benzenesulfonyl)-6-(phenylmethoxymethyl)cyclohexa-2,4-dien-1-yl]oxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C=C(S(=O)(=O)c2ccccc2)C=C[C@@H]1COCc1ccccc1
InChIInChI=1S/C26H34O4SSi/c1-26(2,3)32(4,5)30-25-18-24(31(27,28)23-14-10-7-11-15-23)17-16-22(25)20-29-19-21-12-8-6-9-13-21/h6-18,22,25H,19-20H2,1-5H3/t22-,25+/m1/s1
InChIKeyDOPOLHJKXNISGW-RDGATRHJSA-N
MW470.71 g/mol
LogP6.14
Rot. Bonds8

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

[(1R,6R)-3-(benzenesulfonyl)-6-(phenylmethoxymethyl)cyclohexa-2,4-dien-1-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 10695721) has the molecular formula C26H34O4SSi and a molecular weight of 470.71 g/mol. Its IUPAC name is [(1R,6R)-3-(benzenesulfonyl)-6-(phenylmethoxymethyl)cyclohexa-2,4-dien-1-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(1R,6R)-3-(benzenesulfonyl)-6-(phenylmethoxymethyl)cyclohexa-2,4-dien-1-yl]oxy-tert-butyl-dimethylsilane
PubChem CID10695721
Molecular FormulaC26H34O4SSi
Molecular Weight470.71 g/mol
Exact Mass470.19
IUPAC Name[(1R,6R)-3-(benzenesulfonyl)-6-(phenylmethoxymethyl)cyclohexa-2,4-dien-1-yl]oxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C=C(S(=O)(=O)c2ccccc2)C=C[C@@H]1COCc1ccccc1
InChIInChI=1S/C26H34O4SSi/c1-26(2,3)32(4,5)30-25-18-24(31(27,28)23-14-10-7-11-15-23)17-16-22(25)20-29-19-21-12-8-6-9-13-21/h6-18,22,25H,19-20H2,1-5H3/t22-,25+/m1/s1
InChIKeyDOPOLHJKXNISGW-RDGATRHJSA-N
XLogP6.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.71
LogP ≤ 56.14
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,6R)-3-(benzenesulfonyl)-6-(phenylmethoxymethyl)cyclohexa-2,4-dien-1-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(1R,6R)-3-(benzenesulfonyl)-6-(phenylmethoxymethyl)cyclohexa-2,4-dien-1-yl]oxy-tert-butyl-dimethylsilane (CID 10695721) is [(1R,6R)-3-(benzenesulfonyl)-6-(phenylmethoxymethyl)cyclohexa-2,4-dien-1-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(1R,6R)-3-(benzenesulfonyl)-6-(phenylmethoxymethyl)cyclohexa-2,4-dien-1-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(1R,6R)-3-(benzenesulfonyl)-6-(phenylmethoxymethyl)cyclohexa-2,4-dien-1-yl]oxy-tert-butyl-dimethylsilane is CC(C)(C)[Si](C)(C)O[C@H]1C=C(S(=O)(=O)c2ccccc2)C=C[C@@H]1COCc1ccccc1.
What is the InChIKey of [(1R,6R)-3-(benzenesulfonyl)-6-(phenylmethoxymethyl)cyclohexa-2,4-dien-1-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is DOPOLHJKXNISGW-RDGATRHJSA-N. The full InChI is InChI=1S/C26H34O4SSi/c1-26(2,3)32(4,5)30-25-18-24(31(27,28)23-14-10-7-11-15-23)17-16-22(25)20-29-19-21-12-8-6-9-13-21/h6-18,22,25H,19-20H2,1-5H3/t22-,25+/m1/s1.
What are the key properties of [(1R,6R)-3-(benzenesulfonyl)-6-(phenylmethoxymethyl)cyclohexa-2,4-dien-1-yl]oxy-tert-butyl-dimethylsilane?
[(1R,6R)-3-(benzenesulfonyl)-6-(phenylmethoxymethyl)cyclohexa-2,4-dien-1-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 470.71 g/mol, XLogP of 6.14, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6R)-3-(benzenesulfonyl)-6-(phenylmethoxymethyl)cyclohexa-2,4-dien-1-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 10695721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).