(Z,1R)-3-(benzenesulfonyl)-1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-3-[dimethyl(phenyl)silyl]prop-2-en-1-ol

C26H38O5SSi2 — CID 135012774

IUPAC(Z,1R)-3-(benzenesulfonyl)-1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-3-[dimethyl(phenyl)silyl]prop-2-en-1-ol
SMILESCC(C)(C)[Si](C)(C)OCC1OC1[C@H](O)/C=C(/[Si](C)(C)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H38O5SSi2/c1-26(2,3)34(6,7)30-19-23-25(31-23)22(27)18-24(32(28,29)20-14-10-8-11-15-20)33(4,5)21-16-12-9-13-17-21/h8-18,22-23,25,27H,19H2,1-7H3/b24-18+/t22-,23?,25?/m1/s1
InChIKeyLOTCIGNYTQXCCM-DXDWWMAQSA-N
MW518.82 g/mol
LogP4.65
Rot. Bonds9

About (Z,1R)-3-(benzenesulfonyl)-1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-3-[dimethyl(phenyl)silyl]prop-2-en-1-ol

(Z,1R)-3-(benzenesulfonyl)-1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-3-[dimethyl(phenyl)silyl]prop-2-en-1-ol (PubChem CID 135012774) has the molecular formula C26H38O5SSi2 and a molecular weight of 518.82 g/mol. Its IUPAC name is (Z,1R)-3-(benzenesulfonyl)-1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-3-[dimethyl(phenyl)silyl]prop-2-en-1-ol.

Molecular Properties

Compound Name(Z,1R)-3-(benzenesulfonyl)-1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-3-[dimethyl(phenyl)silyl]prop-2-en-1-ol
PubChem CID135012774
Molecular FormulaC26H38O5SSi2
Molecular Weight518.82 g/mol
Exact Mass518.20
IUPAC Name(Z,1R)-3-(benzenesulfonyl)-1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-3-[dimethyl(phenyl)silyl]prop-2-en-1-ol
SMILESCC(C)(C)[Si](C)(C)OCC1OC1[C@H](O)/C=C(/[Si](C)(C)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H38O5SSi2/c1-26(2,3)34(6,7)30-19-23-25(31-23)22(27)18-24(32(28,29)20-14-10-8-11-15-20)33(4,5)21-16-12-9-13-17-21/h8-18,22-23,25,27H,19H2,1-7H3/b24-18+/t22-,23?,25?/m1/s1
InChIKeyLOTCIGNYTQXCCM-DXDWWMAQSA-N
XLogP4.65
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.82
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3R,4R)-6-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydro-2H-pyran-4-yl]oxy-tert-butyl-dimethylsilane
CID 21607909
(1S,2S,5R,6R)-2-[(Z)-2-(benzenesulfonyl)-2-[dimethyl(phenyl)silyl]ethenyl]-3,7-dioxabicyclo[4.1.0]heptan-5-ol
CID 102257447
[(2R,3R,4R,6S)-6-(benzenesulfonyl)-4-[tert-butyl(dimethyl)silyl]oxy-3-ethoxyoxan-2-yl]methanol
CID 134931697
[(Z,2S)-4-(benzenesulfonyl)-4-[dimethyl(phenyl)silyl]-2-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]but-3-enyl] acetate
CID 135012846
2-[(Z)-2-(benzenesulfonyl)-2-triethylsilylethenyl]-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,6-dihydro-2H-pyran-3-ol
CID 138980719
[(2R,3R)-2-(benzenesulfonyl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-phenylmethanol
CID 9980387
1-[(2R,3R)-2-(benzenesulfonyl)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-3-phenylpropan-1-ol
CID 10322135
[(2R,3R)-3-(benzenesulfonyl)-3-[(E)-3-phenylprop-2-enyl]oxiran-2-yl]methoxy-tert-butyl-dimethylsilane
CID 10388772
[(2R,3R)-3-(benzenesulfonyl)-3-prop-2-enyloxiran-2-yl]methoxy-tert-butyl-dimethylsilane
CID 10406752
(2S,3S,4R,6S)-6-(benzenesulfonyl)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(hydroxymethyl)oxane-3,4-diol
CID 67908664
(2R,3S,4S)-6-(benzenesulfonyl)-3-tert-butylsilyl-2-(tert-butylsilyloxymethyl)-4-tri(propan-2-yl)silyloxy-2H-pyran-3,4-diol
CID 175071529
(2R,3S,4S)-6-(benzenesulfonyl)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[tert-butyl(dimethyl)silyl]oxy-hydroxymethyl]-2H-pyran-3,4-diol
CID 175880988

Frequently Asked Questions

What is the IUPAC name of (Z,1R)-3-(benzenesulfonyl)-1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-3-[dimethyl(phenyl)silyl]prop-2-en-1-ol?
The IUPAC name of (Z,1R)-3-(benzenesulfonyl)-1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-3-[dimethyl(phenyl)silyl]prop-2-en-1-ol (CID 135012774) is (Z,1R)-3-(benzenesulfonyl)-1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-3-[dimethyl(phenyl)silyl]prop-2-en-1-ol.
What is the SMILES notation for (Z,1R)-3-(benzenesulfonyl)-1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-3-[dimethyl(phenyl)silyl]prop-2-en-1-ol?
The canonical SMILES for (Z,1R)-3-(benzenesulfonyl)-1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-3-[dimethyl(phenyl)silyl]prop-2-en-1-ol is CC(C)(C)[Si](C)(C)OCC1OC1[C@H](O)/C=C(/[Si](C)(C)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (Z,1R)-3-(benzenesulfonyl)-1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-3-[dimethyl(phenyl)silyl]prop-2-en-1-ol?
The InChIKey is LOTCIGNYTQXCCM-DXDWWMAQSA-N. The full InChI is InChI=1S/C26H38O5SSi2/c1-26(2,3)34(6,7)30-19-23-25(31-23)22(27)18-24(32(28,29)20-14-10-8-11-15-20)33(4,5)21-16-12-9-13-17-21/h8-18,22-23,25,27H,19H2,1-7H3/b24-18+/t22-,23?,25?/m1/s1.
What are the key properties of (Z,1R)-3-(benzenesulfonyl)-1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-3-[dimethyl(phenyl)silyl]prop-2-en-1-ol?
(Z,1R)-3-(benzenesulfonyl)-1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-3-[dimethyl(phenyl)silyl]prop-2-en-1-ol has a molecular weight of 518.82 g/mol, XLogP of 4.65, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,1R)-3-(benzenesulfonyl)-1-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-3-[dimethyl(phenyl)silyl]prop-2-en-1-ol is sourced from PubChem (CID 135012774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).