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

C35H30O10S — CID 11169676

IUPACmethyl (2S,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfinyloxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](S(=O)c2ccc(C)cc2)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C35H30O10S/c1-22-18-20-26(21-19-22)46(40)35-30(44-33(38)25-16-10-5-11-17-25)28(43-32(37)24-14-8-4-9-15-24)27(29(45-35)34(39)41-2)42-31(36)23-12-6-3-7-13-23/h3-21,27-30,35H,1-2H3/t27-,28-,29-,30+,35-,46?/m0/s1
InChIKeyJMAWFRMTRMGSDD-DCXNDYNKSA-N
MW642.68 g/mol
LogP4.68
Rot. Bonds9

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

methyl (2S,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfinyloxane-2-carboxylate (PubChem CID 11169676) has the molecular formula C35H30O10S and a molecular weight of 642.68 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfinyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfinyloxane-2-carboxylate
PubChem CID11169676
Molecular FormulaC35H30O10S
Molecular Weight642.68 g/mol
Exact Mass642.16
IUPAC Namemethyl (2S,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfinyloxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](S(=O)c2ccc(C)cc2)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C35H30O10S/c1-22-18-20-26(21-19-22)46(40)35-30(44-33(38)25-16-10-5-11-17-25)28(43-32(37)24-14-8-4-9-15-24)27(29(45-35)34(39)41-2)42-31(36)23-12-6-3-7-13-23/h3-21,27-30,35H,1-2H3/t27-,28-,29-,30+,35-,46?/m0/s1
InChIKeyJMAWFRMTRMGSDD-DCXNDYNKSA-N
XLogP4.68
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.68
LogP ≤ 54.68
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)sulfinyloxane-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
[(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
methyl (2S,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-hydroxy-6-methylsulfonyloxane-2-carboxylate
CID 90799924
(2R,3R,4S,5R)-2-((benzoyloxy)methyl)-6-((2-methylallyl)sulfonyl)tetrahydro-2H-pyran-3,4,5-triyltribenzoate
CID 156044942
[3,4,5-Tribenzoyloxy-6-dodecylsulfanyl-6-oxo-2-(2,2,2-trifluoroacetyl)oxyhexyl] benzoate
CID 169700412
[(2R,3R,4S,5R)-3,4,5-tribenzoyloxy-6-dodecylsulfanyl-6-oxo-2-(2,2,2-trifluoroacetyl)oxyhexyl] benzoate
CID 175894103
a-d-Mannopyranoside,phenyl 1-thio-,2,3,4-tribenzoate
CID 11093101
b-D-Glucopyranoside, ethyl 1-thio-, 2,3,4,6-tetrabenzoate
CID 11093469

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfinyloxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfinyloxane-2-carboxylate (CID 11169676) is methyl (2S,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfinyloxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfinyloxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfinyloxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](S(=O)c2ccc(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)sulfinyloxane-2-carboxylate?
The InChIKey is JMAWFRMTRMGSDD-DCXNDYNKSA-N. The full InChI is InChI=1S/C35H30O10S/c1-22-18-20-26(21-19-22)46(40)35-30(44-33(38)25-16-10-5-11-17-25)28(43-32(37)24-14-8-4-9-15-24)27(29(45-35)34(39)41-2)42-31(36)23-12-6-3-7-13-23/h3-21,27-30,35H,1-2H3/t27-,28-,29-,30+,35-,46?/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfinyloxane-2-carboxylate?
methyl (2S,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfinyloxane-2-carboxylate has a molecular weight of 642.68 g/mol, XLogP of 4.68, 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)sulfinyloxane-2-carboxylate is sourced from PubChem (CID 11169676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).