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

C27H24O8S — CID 134814364

IUPACmethyl (4S,5S,6R)-4,5-dibenzoyloxy-3-hydroxy-6-phenylsulfanyloxane-2-carboxylate
SMILESCOC(=O)C1O[C@H](Sc2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C1O
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-KDCOHPHQSA-N
MW508.55 g/mol
LogP3.49
Rot. Bonds7

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

methyl (4S,5S,6R)-4,5-dibenzoyloxy-3-hydroxy-6-phenylsulfanyloxane-2-carboxylate (PubChem CID 134814364) has the molecular formula C27H24O8S and a molecular weight of 508.55 g/mol. Its IUPAC name is methyl (4S,5S,6R)-4,5-dibenzoyloxy-3-hydroxy-6-phenylsulfanyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5S,6R)-4,5-dibenzoyloxy-3-hydroxy-6-phenylsulfanyloxane-2-carboxylate
PubChem CID134814364
Molecular FormulaC27H24O8S
Molecular Weight508.55 g/mol
Exact Mass508.12
IUPAC Namemethyl (4S,5S,6R)-4,5-dibenzoyloxy-3-hydroxy-6-phenylsulfanyloxane-2-carboxylate
SMILESCOC(=O)C1O[C@H](Sc2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C1O
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-KDCOHPHQSA-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'}

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Frequently Asked Questions

What is the IUPAC name of methyl (4S,5S,6R)-4,5-dibenzoyloxy-3-hydroxy-6-phenylsulfanyloxane-2-carboxylate?
The IUPAC name of methyl (4S,5S,6R)-4,5-dibenzoyloxy-3-hydroxy-6-phenylsulfanyloxane-2-carboxylate (CID 134814364) is methyl (4S,5S,6R)-4,5-dibenzoyloxy-3-hydroxy-6-phenylsulfanyloxane-2-carboxylate.
What is the SMILES notation for methyl (4S,5S,6R)-4,5-dibenzoyloxy-3-hydroxy-6-phenylsulfanyloxane-2-carboxylate?
The canonical SMILES for methyl (4S,5S,6R)-4,5-dibenzoyloxy-3-hydroxy-6-phenylsulfanyloxane-2-carboxylate is COC(=O)C1O[C@H](Sc2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C1O.
What is the InChIKey of methyl (4S,5S,6R)-4,5-dibenzoyloxy-3-hydroxy-6-phenylsulfanyloxane-2-carboxylate?
The InChIKey is OSRDPWAHVFTVEA-KDCOHPHQSA-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 (4S,5S,6R)-4,5-dibenzoyloxy-3-hydroxy-6-phenylsulfanyloxane-2-carboxylate?
methyl (4S,5S,6R)-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 (4S,5S,6R)-4,5-dibenzoyloxy-3-hydroxy-6-phenylsulfanyloxane-2-carboxylate is sourced from PubChem (CID 134814364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).