methyl (2S,3S,4S,5R,6S)-4,5-dibenzoyloxy-3-(4-oxopentanoyloxy)-6-phenylsulfanyloxane-2-carboxylate

C32H30O10S — CID 16742688

IUPACmethyl (2S,3S,4S,5R,6S)-4,5-dibenzoyloxy-3-(4-oxopentanoyloxy)-6-phenylsulfanyloxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Sc2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)CCC(C)=O
InChIInChI=1S/C32H30O10S/c1-20(33)18-19-24(34)39-25-26(40-29(35)21-12-6-3-7-13-21)28(41-30(36)22-14-8-4-9-15-22)32(42-27(25)31(37)38-2)43-23-16-10-5-11-17-23/h3-17,25-28,32H,18-19H2,1-2H3/t25-,26-,27-,28+,32-/m0/s1
InChIKeyUSCBMRXNVKKDRZ-JDBQAIRESA-N
MW606.65 g/mol
LogP4.41
Rot. Bonds11

About methyl (2S,3S,4S,5R,6S)-4,5-dibenzoyloxy-3-(4-oxopentanoyloxy)-6-phenylsulfanyloxane-2-carboxylate

methyl (2S,3S,4S,5R,6S)-4,5-dibenzoyloxy-3-(4-oxopentanoyloxy)-6-phenylsulfanyloxane-2-carboxylate (PubChem CID 16742688) has the molecular formula C32H30O10S and a molecular weight of 606.65 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-4,5-dibenzoyloxy-3-(4-oxopentanoyloxy)-6-phenylsulfanyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6S)-4,5-dibenzoyloxy-3-(4-oxopentanoyloxy)-6-phenylsulfanyloxane-2-carboxylate
PubChem CID16742688
Molecular FormulaC32H30O10S
Molecular Weight606.65 g/mol
Exact Mass606.16
IUPAC Namemethyl (2S,3S,4S,5R,6S)-4,5-dibenzoyloxy-3-(4-oxopentanoyloxy)-6-phenylsulfanyloxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Sc2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)CCC(C)=O
InChIInChI=1S/C32H30O10S/c1-20(33)18-19-24(34)39-25-26(40-29(35)21-12-6-3-7-13-21)28(41-30(36)22-14-8-4-9-15-22)32(42-27(25)31(37)38-2)43-23-16-10-5-11-17-23/h3-17,25-28,32H,18-19H2,1-2H3/t25-,26-,27-,28+,32-/m0/s1
InChIKeyUSCBMRXNVKKDRZ-JDBQAIRESA-N
XLogP4.41
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.65
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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
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
beta-D-Galactopyranoside, phenyl 1-thio-, tetrabenzoate
CID 14078079
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
[(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-2-ethylsulfanyl-4,5-bis(phenylmethoxy)oxan-3-yl] benzoate
CID 10792766
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxan-3-yl] benzoate
CID 11238760
[(2S,3R,4S,5S,6R)-2-ethylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] benzoate
CID 12160140
[(2R,3S,4R,5R)-5-acetyloxy-3,4-dibenzoyloxythiolan-2-yl]methyl benzoate
CID 24851310
methyl (2S,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-hydroxy-6-methylsulfonyloxane-2-carboxylate
CID 90799924
(6-Fluoro-4-methoxy-2-methyl-5-phenylsulfanyloxan-3-yl) benzoate
CID 58784426
[3,4,5-Tribenzoyloxy-6-dodecylsulfanyl-6-oxo-2-(2,2,2-trifluoroacetyl)oxyhexyl] benzoate
CID 169700412

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6S)-4,5-dibenzoyloxy-3-(4-oxopentanoyloxy)-6-phenylsulfanyloxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6S)-4,5-dibenzoyloxy-3-(4-oxopentanoyloxy)-6-phenylsulfanyloxane-2-carboxylate (CID 16742688) is methyl (2S,3S,4S,5R,6S)-4,5-dibenzoyloxy-3-(4-oxopentanoyloxy)-6-phenylsulfanyloxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-4,5-dibenzoyloxy-3-(4-oxopentanoyloxy)-6-phenylsulfanyloxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6S)-4,5-dibenzoyloxy-3-(4-oxopentanoyloxy)-6-phenylsulfanyloxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](Sc2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)CCC(C)=O.
What is the InChIKey of methyl (2S,3S,4S,5R,6S)-4,5-dibenzoyloxy-3-(4-oxopentanoyloxy)-6-phenylsulfanyloxane-2-carboxylate?
The InChIKey is USCBMRXNVKKDRZ-JDBQAIRESA-N. The full InChI is InChI=1S/C32H30O10S/c1-20(33)18-19-24(34)39-25-26(40-29(35)21-12-6-3-7-13-21)28(41-30(36)22-14-8-4-9-15-22)32(42-27(25)31(37)38-2)43-23-16-10-5-11-17-23/h3-17,25-28,32H,18-19H2,1-2H3/t25-,26-,27-,28+,32-/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R,6S)-4,5-dibenzoyloxy-3-(4-oxopentanoyloxy)-6-phenylsulfanyloxane-2-carboxylate?
methyl (2S,3S,4S,5R,6S)-4,5-dibenzoyloxy-3-(4-oxopentanoyloxy)-6-phenylsulfanyloxane-2-carboxylate has a molecular weight of 606.65 g/mol, XLogP of 4.41, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6S)-4,5-dibenzoyloxy-3-(4-oxopentanoyloxy)-6-phenylsulfanyloxane-2-carboxylate is sourced from PubChem (CID 16742688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).