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

C27H24O8S — CID 139255565

IUPACmethyl (2S,3S,4S,5R)-4,5-dibenzoyloxy-3-hydroxy-6-phenylsulfanyloxane-2-carboxylate
SMILESCOC(=O)[C@H]1OC(Sc2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1O
InChIInChI=1S/C27H24O8S/c1-32-26(31)22-20(28)21(33-24(29)17-11-5-2-6-12-17)23(34-25(30)18-13-7-3-8-14-18)27(35-22)36-19-15-9-4-10-16-19/h2-16,20-23,27-28H,1H3/t20-,21-,22-,23+,27?/m0/s1
InChIKeyOSRDPWAHVFTVEA-IBOFPESVSA-N
MW508.55 g/mol
LogP3.49
Rot. Bonds7

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

methyl (2S,3S,4S,5R)-4,5-dibenzoyloxy-3-hydroxy-6-phenylsulfanyloxane-2-carboxylate (PubChem CID 139255565) has the molecular formula C27H24O8S and a molecular weight of 508.55 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R)-4,5-dibenzoyloxy-3-hydroxy-6-phenylsulfanyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R)-4,5-dibenzoyloxy-3-hydroxy-6-phenylsulfanyloxane-2-carboxylate
PubChem CID139255565
Molecular FormulaC27H24O8S
Molecular Weight508.55 g/mol
Exact Mass508.12
IUPAC Namemethyl (2S,3S,4S,5R)-4,5-dibenzoyloxy-3-hydroxy-6-phenylsulfanyloxane-2-carboxylate
SMILESCOC(=O)[C@H]1OC(Sc2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1O
InChIInChI=1S/C27H24O8S/c1-32-26(31)22-20(28)21(33-24(29)17-11-5-2-6-12-17)23(34-25(30)18-13-7-3-8-14-18)27(35-22)36-19-15-9-4-10-16-19/h2-16,20-23,27-28H,1H3/t20-,21-,22-,23+,27?/m0/s1
InChIKeyOSRDPWAHVFTVEA-IBOFPESVSA-N
XLogP3.49
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.55
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (2S,3S,4S,5R)-4,5-dibenzoyloxy-3-hydroxy-6-phenylsulfanyloxane-2-carboxylate with MolForge

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Related Compounds

Methyl 3-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]sulfanylphenyl]benzoate
CID 67111391
Bis-[3-O-(4-methylbenzoyl)-beta-D-galactopyranosyl]sulfane
CID 25179327
Bis-(3-O-benzoyl-beta-D-galactopyranosyl)sulfane
CID 25179521
D-Mannose, 2,3,4,6-tetrabenzoate
CID 56624236
methyl 2-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-prop-2-ynoxyoxan-2-yl]sulfanylbenzoate
CID 56679722
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
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
[3-Hydroxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl 2,3,4,5,6-pentafluorobenzoate
CID 73408903
[(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

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R)-4,5-dibenzoyloxy-3-hydroxy-6-phenylsulfanyloxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R)-4,5-dibenzoyloxy-3-hydroxy-6-phenylsulfanyloxane-2-carboxylate (CID 139255565) is methyl (2S,3S,4S,5R)-4,5-dibenzoyloxy-3-hydroxy-6-phenylsulfanyloxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R)-4,5-dibenzoyloxy-3-hydroxy-6-phenylsulfanyloxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R)-4,5-dibenzoyloxy-3-hydroxy-6-phenylsulfanyloxane-2-carboxylate is COC(=O)[C@H]1OC(Sc2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1O.
What is the InChIKey of methyl (2S,3S,4S,5R)-4,5-dibenzoyloxy-3-hydroxy-6-phenylsulfanyloxane-2-carboxylate?
The InChIKey is OSRDPWAHVFTVEA-IBOFPESVSA-N. The full InChI is InChI=1S/C27H24O8S/c1-32-26(31)22-20(28)21(33-24(29)17-11-5-2-6-12-17)23(34-25(30)18-13-7-3-8-14-18)27(35-22)36-19-15-9-4-10-16-19/h2-16,20-23,27-28H,1H3/t20-,21-,22-,23+,27?/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R)-4,5-dibenzoyloxy-3-hydroxy-6-phenylsulfanyloxane-2-carboxylate?
methyl (2S,3S,4S,5R)-4,5-dibenzoyloxy-3-hydroxy-6-phenylsulfanyloxane-2-carboxylate has a molecular weight of 508.55 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R)-4,5-dibenzoyloxy-3-hydroxy-6-phenylsulfanyloxane-2-carboxylate is sourced from PubChem (CID 139255565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).