methyl (2S,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfanyloxane-2-carboxylate

C35H30O9S — CID 11239018

IUPACmethyl (2S,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfanyloxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Sc2ccc(C)cc2)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C35H30O9S/c1-22-18-20-26(21-19-22)45-35-30(43-33(38)25-16-10-5-11-17-25)28(42-32(37)24-14-8-4-9-15-24)27(29(44-35)34(39)40-2)41-31(36)23-12-6-3-7-13-23/h3-21,27-30,35H,1-2H3/t27-,28-,29-,30+,35-/m0/s1
InChIKeyFBKLOKVCPIDGHM-QZEQSQFTSA-N
MW626.68 g/mol
LogP5.66
Rot. Bonds9

About methyl (2S,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfanyloxane-2-carboxylate

methyl (2S,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfanyloxane-2-carboxylate (PubChem CID 11239018) has the molecular formula C35H30O9S and a molecular weight of 626.68 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfanyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfanyloxane-2-carboxylate
PubChem CID11239018
Molecular FormulaC35H30O9S
Molecular Weight626.68 g/mol
Exact Mass626.16
IUPAC Namemethyl (2S,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfanyloxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](Sc2ccc(C)cc2)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C35H30O9S/c1-22-18-20-26(21-19-22)45-35-30(43-33(38)25-16-10-5-11-17-25)28(42-32(37)24-14-8-4-9-15-24)27(29(44-35)34(39)40-2)41-31(36)23-12-6-3-7-13-23/h3-21,27-30,35H,1-2H3/t27-,28-,29-,30+,35-/m0/s1
InChIKeyFBKLOKVCPIDGHM-QZEQSQFTSA-N
XLogP5.66
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.68
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl (2S,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfanyloxane-2-carboxylate with MolForge

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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 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
Glucose-pentabenzoat
CID 14631832
Mannose pentabenzoate
CID 21140663
[(2R,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-sulfanyloxan-2-yl]methyl benzoate
CID 90812635
(2R,3R,4S,5R)-2-((benzoyloxy)methyl)-6-((2-methylallyl)sulfonyl)tetrahydro-2H-pyran-3,4,5-triyltribenzoate
CID 156044942
2,3-Dibenzoyloxy-4-hydroxy-4-oxobutanoate;(2,5-dimethylphenyl)-(4-methylphenyl)-phenylsulfanium
CID 5351228

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfanyloxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfanyloxane-2-carboxylate (CID 11239018) is methyl (2S,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfanyloxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfanyloxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfanyloxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](Sc2ccc(C)cc2)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of methyl (2S,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfanyloxane-2-carboxylate?
The InChIKey is FBKLOKVCPIDGHM-QZEQSQFTSA-N. The full InChI is InChI=1S/C35H30O9S/c1-22-18-20-26(21-19-22)45-35-30(43-33(38)25-16-10-5-11-17-25)28(42-32(37)24-14-8-4-9-15-24)27(29(44-35)34(39)40-2)41-31(36)23-12-6-3-7-13-23/h3-21,27-30,35H,1-2H3/t27-,28-,29-,30+,35-/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfanyloxane-2-carboxylate?
methyl (2S,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfanyloxane-2-carboxylate has a molecular weight of 626.68 g/mol, XLogP of 5.66, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfanyloxane-2-carboxylate is sourced from PubChem (CID 11239018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).