[(2R,3R,4S,5S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5-dihydroxy-6-phenylsulfanyloxan-4-yl] benzoate

C35H38O6SSi — CID 71763635

IUPAC[(2R,3R,4S,5S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5-dihydroxy-6-phenylsulfanyloxan-4-yl] benzoate
SMILESCC(C)(C)[Si](OC[C@H]1O[C@@H](Sc2ccccc2)[C@@H](O)[C@@H](OC(=O)c2ccccc2)[C@@H]1O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H38O6SSi/c1-35(2,3)43(27-20-12-6-13-21-27,28-22-14-7-15-23-28)39-24-29-30(36)32(41-33(38)25-16-8-4-9-17-25)31(37)34(40-29)42-26-18-10-5-11-19-26/h4-23,29-32,34,36-37H,24H2,1-3H3/t29-,30-,31+,32+,34+/m1/s1
InChIKeyMBPNJIZHTKNOTA-KWXXMMNJSA-N
MW614.84 g/mol
LogP5.03
Rot. Bonds9

About [(2R,3R,4S,5S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5-dihydroxy-6-phenylsulfanyloxan-4-yl] benzoate

[(2R,3R,4S,5S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5-dihydroxy-6-phenylsulfanyloxan-4-yl] benzoate (PubChem CID 71763635) has the molecular formula C35H38O6SSi and a molecular weight of 614.84 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5-dihydroxy-6-phenylsulfanyloxan-4-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5-dihydroxy-6-phenylsulfanyloxan-4-yl] benzoate
PubChem CID71763635
Molecular FormulaC35H38O6SSi
Molecular Weight614.84 g/mol
Exact Mass614.22
IUPAC Name[(2R,3R,4S,5S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5-dihydroxy-6-phenylsulfanyloxan-4-yl] benzoate
SMILESCC(C)(C)[Si](OC[C@H]1O[C@@H](Sc2ccccc2)[C@@H](O)[C@@H](OC(=O)c2ccccc2)[C@@H]1O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H38O6SSi/c1-35(2,3)43(27-20-12-6-13-21-27,28-22-14-7-15-23-28)39-24-29-30(36)32(41-33(38)25-16-8-4-9-17-25)31(37)34(40-29)42-26-18-10-5-11-19-26/h4-23,29-32,34,36-37H,24H2,1-3H3/t29-,30-,31+,32+,34+/m1/s1
InChIKeyMBPNJIZHTKNOTA-KWXXMMNJSA-N
XLogP5.03
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.84
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5-dihydroxy-6-phenylsulfanyloxan-4-yl] benzoate?
The IUPAC name of [(2R,3R,4S,5S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5-dihydroxy-6-phenylsulfanyloxan-4-yl] benzoate (CID 71763635) is [(2R,3R,4S,5S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5-dihydroxy-6-phenylsulfanyloxan-4-yl] benzoate.
What is the SMILES notation for [(2R,3R,4S,5S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5-dihydroxy-6-phenylsulfanyloxan-4-yl] benzoate?
The canonical SMILES for [(2R,3R,4S,5S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5-dihydroxy-6-phenylsulfanyloxan-4-yl] benzoate is CC(C)(C)[Si](OC[C@H]1O[C@@H](Sc2ccccc2)[C@@H](O)[C@@H](OC(=O)c2ccccc2)[C@@H]1O)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,3R,4S,5S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5-dihydroxy-6-phenylsulfanyloxan-4-yl] benzoate?
The InChIKey is MBPNJIZHTKNOTA-KWXXMMNJSA-N. The full InChI is InChI=1S/C35H38O6SSi/c1-35(2,3)43(27-20-12-6-13-21-27,28-22-14-7-15-23-28)39-24-29-30(36)32(41-33(38)25-16-8-4-9-17-25)31(37)34(40-29)42-26-18-10-5-11-19-26/h4-23,29-32,34,36-37H,24H2,1-3H3/t29-,30-,31+,32+,34+/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5-dihydroxy-6-phenylsulfanyloxan-4-yl] benzoate?
[(2R,3R,4S,5S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5-dihydroxy-6-phenylsulfanyloxan-4-yl] benzoate has a molecular weight of 614.84 g/mol, XLogP of 5.03, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5-dihydroxy-6-phenylsulfanyloxan-4-yl] benzoate is sourced from PubChem (CID 71763635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).