S-(4-methylphenyl) (2S,3S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylidene-6-(phenylmethoxymethyl)oxane-2-carbothioate

C28H38O4SSi — CID 52912326

IUPACS-(4-methylphenyl) (2S,3S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylidene-6-(phenylmethoxymethyl)oxane-2-carbothioate
SMILESC=C1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)Sc2ccc(C)cc2)O[C@H]1COCc1ccccc1
InChIInChI=1S/C28H38O4SSi/c1-20-13-15-23(16-14-20)33-27(29)26-24(32-34(6,7)28(3,4)5)17-21(2)25(31-26)19-30-18-22-11-9-8-10-12-22/h8-16,24-26H,2,17-19H2,1,3-7H3/t24-,25-,26-/m0/s1
InChIKeyLKHPNYFMTYBWFJ-GSDHBNRESA-N
MW498.76 g/mol
LogP6.93
Rot. Bonds8

About S-(4-methylphenyl) (2S,3S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylidene-6-(phenylmethoxymethyl)oxane-2-carbothioate

S-(4-methylphenyl) (2S,3S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylidene-6-(phenylmethoxymethyl)oxane-2-carbothioate (PubChem CID 52912326) has the molecular formula C28H38O4SSi and a molecular weight of 498.76 g/mol. Its IUPAC name is S-(4-methylphenyl) (2S,3S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylidene-6-(phenylmethoxymethyl)oxane-2-carbothioate.

Molecular Properties

Compound NameS-(4-methylphenyl) (2S,3S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylidene-6-(phenylmethoxymethyl)oxane-2-carbothioate
PubChem CID52912326
Molecular FormulaC28H38O4SSi
Molecular Weight498.76 g/mol
Exact Mass498.23
IUPAC NameS-(4-methylphenyl) (2S,3S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylidene-6-(phenylmethoxymethyl)oxane-2-carbothioate
SMILESC=C1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)Sc2ccc(C)cc2)O[C@H]1COCc1ccccc1
InChIInChI=1S/C28H38O4SSi/c1-20-13-15-23(16-14-20)33-27(29)26-24(32-34(6,7)28(3,4)5)17-21(2)25(31-26)19-30-18-22-11-9-8-10-12-22/h8-16,24-26H,2,17-19H2,1,3-7H3/t24-,25-,26-/m0/s1
InChIKeyLKHPNYFMTYBWFJ-GSDHBNRESA-N
XLogP6.93
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.76
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(4-methylphenyl) (2S,3S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylidene-6-(phenylmethoxymethyl)oxane-2-carbothioate?
The IUPAC name of S-(4-methylphenyl) (2S,3S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylidene-6-(phenylmethoxymethyl)oxane-2-carbothioate (CID 52912326) is S-(4-methylphenyl) (2S,3S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylidene-6-(phenylmethoxymethyl)oxane-2-carbothioate.
What is the SMILES notation for S-(4-methylphenyl) (2S,3S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylidene-6-(phenylmethoxymethyl)oxane-2-carbothioate?
The canonical SMILES for S-(4-methylphenyl) (2S,3S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylidene-6-(phenylmethoxymethyl)oxane-2-carbothioate is C=C1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C(=O)Sc2ccc(C)cc2)O[C@H]1COCc1ccccc1.
What is the InChIKey of S-(4-methylphenyl) (2S,3S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylidene-6-(phenylmethoxymethyl)oxane-2-carbothioate?
The InChIKey is LKHPNYFMTYBWFJ-GSDHBNRESA-N. The full InChI is InChI=1S/C28H38O4SSi/c1-20-13-15-23(16-14-20)33-27(29)26-24(32-34(6,7)28(3,4)5)17-21(2)25(31-26)19-30-18-22-11-9-8-10-12-22/h8-16,24-26H,2,17-19H2,1,3-7H3/t24-,25-,26-/m0/s1.
What are the key properties of S-(4-methylphenyl) (2S,3S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylidene-6-(phenylmethoxymethyl)oxane-2-carbothioate?
S-(4-methylphenyl) (2S,3S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylidene-6-(phenylmethoxymethyl)oxane-2-carbothioate has a molecular weight of 498.76 g/mol, XLogP of 6.93, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-methylphenyl) (2S,3S,6R)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylidene-6-(phenylmethoxymethyl)oxane-2-carbothioate is sourced from PubChem (CID 52912326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).