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

C38H48O8SSi — CID 135036253

IUPAC[(3S,6S)-3,4-dibenzoyloxy-6-ethylsulfanyl-5-tri(propan-2-yl)silyloxyoxan-2-yl]methyl benzoate
SMILESCCS[C@@H]1OC(COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C38H48O8SSi/c1-8-47-38-34(46-48(25(2)3,26(4)5)27(6)7)33(45-37(41)30-22-16-11-17-23-30)32(44-36(40)29-20-14-10-15-21-29)31(43-38)24-42-35(39)28-18-12-9-13-19-28/h9-23,25-27,31-34,38H,8,24H2,1-7H3/t31?,32-,33?,34?,38-/m0/s1
InChIKeyMBHQKCHHMASHJW-QHKJIVMJSA-N
MW692.95 g/mol
LogP8.33
Rot. Bonds14

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

[(3S,6S)-3,4-dibenzoyloxy-6-ethylsulfanyl-5-tri(propan-2-yl)silyloxyoxan-2-yl]methyl benzoate (PubChem CID 135036253) has the molecular formula C38H48O8SSi and a molecular weight of 692.95 g/mol. Its IUPAC name is [(3S,6S)-3,4-dibenzoyloxy-6-ethylsulfanyl-5-tri(propan-2-yl)silyloxyoxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(3S,6S)-3,4-dibenzoyloxy-6-ethylsulfanyl-5-tri(propan-2-yl)silyloxyoxan-2-yl]methyl benzoate
PubChem CID135036253
Molecular FormulaC38H48O8SSi
Molecular Weight692.95 g/mol
Exact Mass692.28
IUPAC Name[(3S,6S)-3,4-dibenzoyloxy-6-ethylsulfanyl-5-tri(propan-2-yl)silyloxyoxan-2-yl]methyl benzoate
SMILESCCS[C@@H]1OC(COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C38H48O8SSi/c1-8-47-38-34(46-48(25(2)3,26(4)5)27(6)7)33(45-37(41)30-22-16-11-17-23-30)32(44-36(40)29-20-14-10-15-21-29)31(43-38)24-42-35(39)28-18-12-9-13-19-28/h9-23,25-27,31-34,38H,8,24H2,1-7H3/t31?,32-,33?,34?,38-/m0/s1
InChIKeyMBHQKCHHMASHJW-QHKJIVMJSA-N
XLogP8.33
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.95
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4S,5R,6S)-2-((Benzoyloxy)methyl)-6-(ethylthio)tetrahydro-2H-pyran-3,4,5-triyl tribenzoate
CID 11422317
Bis-[3-O-(4-methylbenzoyl)-beta-D-galactopyranosyl]sulfane
CID 25179327
Bis-(3-O-benzoyl-beta-D-galactopyranosyl)sulfane
CID 25179521
[(2S,3S,5R,6S)-3,5-dibenzoyloxy-2,6-bis(tert-butylsulfanyl)thian-4-yl] benzoate
CID 44523385
[(2R,3R,4R,5R,6S)-3-acetylsulfanyl-4,5-dibenzoyloxy-6-[[(3S,4R)-4-ethenyl-8-oxo-4,6-dihydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]oxan-2-yl]methyl benzoate
CID 137638322
[(2R,3S,4R,5R,6S)-3-acetylsulfanyl-4,5-dibenzoyloxy-6-[[(3S,4R)-4-ethenyl-8-oxo-4,6-dihydro-3H-pyrano[3,4-c]pyran-3-yl]oxy]oxan-2-yl]methyl benzoate
CID 137658190
beta-D-Galactopyranoside, phenyl 1-thio-, tetrabenzoate
CID 14078079
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
beta-D-Galactopyranoside, ethyl 3-O-[(1S)-1-(cyclohexylmethyl)-2-oxo-2-(phenylmethoxy)ethyl]-1-thio-, 2,4,6-tribenzoate
CID 101058569
[(2R)-2-acetyloxy-2-[(2R,3R)-3-[tert-butyl(diphenyl)silyl]oxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] benzoate
CID 177657200
Bn(-2)[Bn(-3)][Bn(-4)][Bn(-6)]Gal(a1-3)[Bz(-2)][Bz(-6)]Gal4Ac(b)-SEt
CID 10581836

Frequently Asked Questions

What is the IUPAC name of [(3S,6S)-3,4-dibenzoyloxy-6-ethylsulfanyl-5-tri(propan-2-yl)silyloxyoxan-2-yl]methyl benzoate?
The IUPAC name of [(3S,6S)-3,4-dibenzoyloxy-6-ethylsulfanyl-5-tri(propan-2-yl)silyloxyoxan-2-yl]methyl benzoate (CID 135036253) is [(3S,6S)-3,4-dibenzoyloxy-6-ethylsulfanyl-5-tri(propan-2-yl)silyloxyoxan-2-yl]methyl benzoate.
What is the SMILES notation for [(3S,6S)-3,4-dibenzoyloxy-6-ethylsulfanyl-5-tri(propan-2-yl)silyloxyoxan-2-yl]methyl benzoate?
The canonical SMILES for [(3S,6S)-3,4-dibenzoyloxy-6-ethylsulfanyl-5-tri(propan-2-yl)silyloxyoxan-2-yl]methyl benzoate is CCS[C@@H]1OC(COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1O[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of [(3S,6S)-3,4-dibenzoyloxy-6-ethylsulfanyl-5-tri(propan-2-yl)silyloxyoxan-2-yl]methyl benzoate?
The InChIKey is MBHQKCHHMASHJW-QHKJIVMJSA-N. The full InChI is InChI=1S/C38H48O8SSi/c1-8-47-38-34(46-48(25(2)3,26(4)5)27(6)7)33(45-37(41)30-22-16-11-17-23-30)32(44-36(40)29-20-14-10-15-21-29)31(43-38)24-42-35(39)28-18-12-9-13-19-28/h9-23,25-27,31-34,38H,8,24H2,1-7H3/t31?,32-,33?,34?,38-/m0/s1.
What are the key properties of [(3S,6S)-3,4-dibenzoyloxy-6-ethylsulfanyl-5-tri(propan-2-yl)silyloxyoxan-2-yl]methyl benzoate?
[(3S,6S)-3,4-dibenzoyloxy-6-ethylsulfanyl-5-tri(propan-2-yl)silyloxyoxan-2-yl]methyl benzoate has a molecular weight of 692.95 g/mol, XLogP of 8.33, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6S)-3,4-dibenzoyloxy-6-ethylsulfanyl-5-tri(propan-2-yl)silyloxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 135036253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).