[(3R,5S,6R)-4-benzoyloxy-6-ethylsulfanyl-2-methyl-5-tri(propan-2-yl)silyloxyoxan-3-yl] benzoate

C31H44O6SSi — CID 135032364

IUPAC[(3R,5S,6R)-4-benzoyloxy-6-ethylsulfanyl-2-methyl-5-tri(propan-2-yl)silyloxyoxan-3-yl] benzoate
SMILESCCS[C@H]1OC(C)[C@@H](OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)[C@@H]1O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C31H44O6SSi/c1-9-38-31-28(37-39(20(2)3,21(4)5)22(6)7)27(36-30(33)25-18-14-11-15-19-25)26(23(8)34-31)35-29(32)24-16-12-10-13-17-24/h10-23,26-28,31H,9H2,1-8H3/t23?,26-,27?,28+,31-/m1/s1
InChIKeyIWIOGFBVGXRDRO-REQQICJFSA-N
MW572.84 g/mol
LogP7.50
Rot. Bonds11

About [(3R,5S,6R)-4-benzoyloxy-6-ethylsulfanyl-2-methyl-5-tri(propan-2-yl)silyloxyoxan-3-yl] benzoate

[(3R,5S,6R)-4-benzoyloxy-6-ethylsulfanyl-2-methyl-5-tri(propan-2-yl)silyloxyoxan-3-yl] benzoate (PubChem CID 135032364) has the molecular formula C31H44O6SSi and a molecular weight of 572.84 g/mol. Its IUPAC name is [(3R,5S,6R)-4-benzoyloxy-6-ethylsulfanyl-2-methyl-5-tri(propan-2-yl)silyloxyoxan-3-yl] benzoate.

Molecular Properties

Compound Name[(3R,5S,6R)-4-benzoyloxy-6-ethylsulfanyl-2-methyl-5-tri(propan-2-yl)silyloxyoxan-3-yl] benzoate
PubChem CID135032364
Molecular FormulaC31H44O6SSi
Molecular Weight572.84 g/mol
Exact Mass572.26
IUPAC Name[(3R,5S,6R)-4-benzoyloxy-6-ethylsulfanyl-2-methyl-5-tri(propan-2-yl)silyloxyoxan-3-yl] benzoate
SMILESCCS[C@H]1OC(C)[C@@H](OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)[C@@H]1O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C31H44O6SSi/c1-9-38-31-28(37-39(20(2)3,21(4)5)22(6)7)27(36-30(33)25-18-14-11-15-19-25)26(23(8)34-31)35-29(32)24-16-12-10-13-17-24/h10-23,26-28,31H,9H2,1-8H3/t23?,26-,27?,28+,31-/m1/s1
InChIKeyIWIOGFBVGXRDRO-REQQICJFSA-N
XLogP7.50
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.84
LogP ≤ 57.50
H-Bond Donors ≤ 50
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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2-(Butylsulfinyl)-1-(methoxymethyl)ethyl benzoate
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[5,5-Bis(benzylsulfanyl)-2,3,4-trihydroxypentyl] benzoate
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CID 137632240
[(2S,3S,5R,6S)-3,5-dibenzoyloxy-2,6-bis(tert-butylsulfanyl)thian-4-yl] benzoate
CID 44523385
(2R,3S,4S)-5-Acetoxy-2-((benzoyloxy)methyl)-4-fluorotetrahydrothiophen-3-yl benzoate
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Thiodiethylene glycol dibenzoate
CID 101935365
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Ethyl 2,6-DI-O-benzoyl-1-thio-beta-D-galactopyranoside
CID 72980579
beta-D-Galactopyranoside, ethyl 1-thio-, 2,4,6-tribenzoate
CID 74889654

Frequently Asked Questions

What is the IUPAC name of [(3R,5S,6R)-4-benzoyloxy-6-ethylsulfanyl-2-methyl-5-tri(propan-2-yl)silyloxyoxan-3-yl] benzoate?
The IUPAC name of [(3R,5S,6R)-4-benzoyloxy-6-ethylsulfanyl-2-methyl-5-tri(propan-2-yl)silyloxyoxan-3-yl] benzoate (CID 135032364) is [(3R,5S,6R)-4-benzoyloxy-6-ethylsulfanyl-2-methyl-5-tri(propan-2-yl)silyloxyoxan-3-yl] benzoate.
What is the SMILES notation for [(3R,5S,6R)-4-benzoyloxy-6-ethylsulfanyl-2-methyl-5-tri(propan-2-yl)silyloxyoxan-3-yl] benzoate?
The canonical SMILES for [(3R,5S,6R)-4-benzoyloxy-6-ethylsulfanyl-2-methyl-5-tri(propan-2-yl)silyloxyoxan-3-yl] benzoate is CCS[C@H]1OC(C)[C@@H](OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)[C@@H]1O[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of [(3R,5S,6R)-4-benzoyloxy-6-ethylsulfanyl-2-methyl-5-tri(propan-2-yl)silyloxyoxan-3-yl] benzoate?
The InChIKey is IWIOGFBVGXRDRO-REQQICJFSA-N. The full InChI is InChI=1S/C31H44O6SSi/c1-9-38-31-28(37-39(20(2)3,21(4)5)22(6)7)27(36-30(33)25-18-14-11-15-19-25)26(23(8)34-31)35-29(32)24-16-12-10-13-17-24/h10-23,26-28,31H,9H2,1-8H3/t23?,26-,27?,28+,31-/m1/s1.
What are the key properties of [(3R,5S,6R)-4-benzoyloxy-6-ethylsulfanyl-2-methyl-5-tri(propan-2-yl)silyloxyoxan-3-yl] benzoate?
[(3R,5S,6R)-4-benzoyloxy-6-ethylsulfanyl-2-methyl-5-tri(propan-2-yl)silyloxyoxan-3-yl] benzoate has a molecular weight of 572.84 g/mol, XLogP of 7.50, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S,6R)-4-benzoyloxy-6-ethylsulfanyl-2-methyl-5-tri(propan-2-yl)silyloxyoxan-3-yl] benzoate is sourced from PubChem (CID 135032364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).