[2-(acetyloxymethyl)-6-(benzenesulfinyl)-4,5-dibenzoyloxyoxan-3-yl] benzoate

C35H30O10S — CID 139248587

IUPAC[2-(acetyloxymethyl)-6-(benzenesulfinyl)-4,5-dibenzoyloxyoxan-3-yl] benzoate
SMILESCC(=O)OCC1OC(S(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
InChIInChI=1S/C35H30O10S/c1-23(36)41-22-28-29(43-32(37)24-14-6-2-7-15-24)30(44-33(38)25-16-8-3-9-17-25)31(45-34(39)26-18-10-4-11-19-26)35(42-28)46(40)27-20-12-5-13-21-27/h2-21,28-31,35H,22H2,1H3
InChIKeyKZXSOVXSKMOHMC-UHFFFAOYSA-N
MW642.68 g/mol
LogP4.76
Rot. Bonds10

About [2-(acetyloxymethyl)-6-(benzenesulfinyl)-4,5-dibenzoyloxyoxan-3-yl] benzoate

[2-(acetyloxymethyl)-6-(benzenesulfinyl)-4,5-dibenzoyloxyoxan-3-yl] benzoate (PubChem CID 139248587) has the molecular formula C35H30O10S and a molecular weight of 642.68 g/mol. Its IUPAC name is [2-(acetyloxymethyl)-6-(benzenesulfinyl)-4,5-dibenzoyloxyoxan-3-yl] benzoate.

Molecular Properties

Compound Name[2-(acetyloxymethyl)-6-(benzenesulfinyl)-4,5-dibenzoyloxyoxan-3-yl] benzoate
PubChem CID139248587
Molecular FormulaC35H30O10S
Molecular Weight642.68 g/mol
Exact Mass642.16
IUPAC Name[2-(acetyloxymethyl)-6-(benzenesulfinyl)-4,5-dibenzoyloxyoxan-3-yl] benzoate
SMILESCC(=O)OCC1OC(S(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
InChIInChI=1S/C35H30O10S/c1-23(36)41-22-28-29(43-32(37)24-14-6-2-7-15-24)30(44-33(38)25-16-8-3-9-17-25)31(45-34(39)26-18-10-4-11-19-26)35(42-28)46(40)27-20-12-5-13-21-27/h2-21,28-31,35H,22H2,1H3
InChIKeyKZXSOVXSKMOHMC-UHFFFAOYSA-N
XLogP4.76
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.68
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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
[1-oxo-3-phenyl-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-6,7,8,8a-tetrahydro-4aH-pyrano[2,3-b][1,4]oxathiin-2-yl]-phenylmethanone
CID 44312702
(7,8-Bis-benzyloxy-6-benzyloxymethyl-1,1-dioxo-3-phenyl-6,7,8,8a-tetrahydro-1H,4aH-4,5-dioxa-1lambda*6*-thia-naphthalen-2-yl)-phenyl-methanone
CID 44312406
[(2S,3S,5R,6S)-3,5-dibenzoyloxy-2,6-bis(tert-butylsulfanyl)thian-4-yl] benzoate
CID 44523385
methyl (4aR,6S,7R,8S,8aS)-7-acetyloxy-8-benzoyloxy-2-methyl-6-phenylsulfanyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylate
CID 134148701
[(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
3-(Tetra-O-benzoyl-alpha-glucopyranosyl)-1-propene
CID 127167

Frequently Asked Questions

What is the IUPAC name of [2-(acetyloxymethyl)-6-(benzenesulfinyl)-4,5-dibenzoyloxyoxan-3-yl] benzoate?
The IUPAC name of [2-(acetyloxymethyl)-6-(benzenesulfinyl)-4,5-dibenzoyloxyoxan-3-yl] benzoate (CID 139248587) is [2-(acetyloxymethyl)-6-(benzenesulfinyl)-4,5-dibenzoyloxyoxan-3-yl] benzoate.
What is the SMILES notation for [2-(acetyloxymethyl)-6-(benzenesulfinyl)-4,5-dibenzoyloxyoxan-3-yl] benzoate?
The canonical SMILES for [2-(acetyloxymethyl)-6-(benzenesulfinyl)-4,5-dibenzoyloxyoxan-3-yl] benzoate is CC(=O)OCC1OC(S(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.
What is the InChIKey of [2-(acetyloxymethyl)-6-(benzenesulfinyl)-4,5-dibenzoyloxyoxan-3-yl] benzoate?
The InChIKey is KZXSOVXSKMOHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30O10S/c1-23(36)41-22-28-29(43-32(37)24-14-6-2-7-15-24)30(44-33(38)25-16-8-3-9-17-25)31(45-34(39)26-18-10-4-11-19-26)35(42-28)46(40)27-20-12-5-13-21-27/h2-21,28-31,35H,22H2,1H3.
What are the key properties of [2-(acetyloxymethyl)-6-(benzenesulfinyl)-4,5-dibenzoyloxyoxan-3-yl] benzoate?
[2-(acetyloxymethyl)-6-(benzenesulfinyl)-4,5-dibenzoyloxyoxan-3-yl] benzoate has a molecular weight of 642.68 g/mol, XLogP of 4.76, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(acetyloxymethyl)-6-(benzenesulfinyl)-4,5-dibenzoyloxyoxan-3-yl] benzoate is sourced from PubChem (CID 139248587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).