[(3R,4S,5S)-2,4-diacetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate

C35H42O11SSi — CID 11017935

IUPAC[(3R,4S,5S)-2,4-diacetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate
SMILESCC(=O)OC1O[C@@](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)(COS(=O)(=O)c2ccc(C)cc2)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C35H42O11SSi/c1-24-18-20-28(21-19-24)47(39,40)41-22-35(32(44-26(3)37)31(43-25(2)36)33(46-35)45-27(4)38)23-42-48(34(5,6)7,29-14-10-8-11-15-29)30-16-12-9-13-17-30/h8-21,31-33H,22-23H2,1-7H3/t31-,32+,33?,35-/m1/s1
InChIKeyFCACQUQBMMRZTH-FUSPTILGSA-N
MW698.86 g/mol
LogP3.80
Rot. Bonds12

About [(3R,4S,5S)-2,4-diacetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate

[(3R,4S,5S)-2,4-diacetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate (PubChem CID 11017935) has the molecular formula C35H42O11SSi and a molecular weight of 698.86 g/mol. Its IUPAC name is [(3R,4S,5S)-2,4-diacetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,5S)-2,4-diacetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate
PubChem CID11017935
Molecular FormulaC35H42O11SSi
Molecular Weight698.86 g/mol
Exact Mass698.22
IUPAC Name[(3R,4S,5S)-2,4-diacetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate
SMILESCC(=O)OC1O[C@@](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)(COS(=O)(=O)c2ccc(C)cc2)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C35H42O11SSi/c1-24-18-20-28(21-19-24)47(39,40)41-22-35(32(44-26(3)37)31(43-25(2)36)33(46-35)45-27(4)38)23-42-48(34(5,6)7,29-14-10-8-11-15-29)30-16-12-9-13-17-30/h8-21,31-33H,22-23H2,1-7H3/t31-,32+,33?,35-/m1/s1
InChIKeyFCACQUQBMMRZTH-FUSPTILGSA-N
XLogP3.80
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.86
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S)-2,4-diacetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate?
The IUPAC name of [(3R,4S,5S)-2,4-diacetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate (CID 11017935) is [(3R,4S,5S)-2,4-diacetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate.
What is the SMILES notation for [(3R,4S,5S)-2,4-diacetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate?
The canonical SMILES for [(3R,4S,5S)-2,4-diacetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate is CC(=O)OC1O[C@@](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)(COS(=O)(=O)c2ccc(C)cc2)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(3R,4S,5S)-2,4-diacetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate?
The InChIKey is FCACQUQBMMRZTH-FUSPTILGSA-N. The full InChI is InChI=1S/C35H42O11SSi/c1-24-18-20-28(21-19-24)47(39,40)41-22-35(32(44-26(3)37)31(43-25(2)36)33(46-35)45-27(4)38)23-42-48(34(5,6)7,29-14-10-8-11-15-29)30-16-12-9-13-17-30/h8-21,31-33H,22-23H2,1-7H3/t31-,32+,33?,35-/m1/s1.
What are the key properties of [(3R,4S,5S)-2,4-diacetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate?
[(3R,4S,5S)-2,4-diacetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate has a molecular weight of 698.86 g/mol, XLogP of 3.80, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S)-2,4-diacetyloxy-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate is sourced from PubChem (CID 11017935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).