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

C27H26O7S — CID 59621077

IUPACmethyl (3R,4S)-5-benzoyloxy-3-hydroxy-4-phenylmethoxy-6-phenylsulfanyloxane-2-carboxylate
SMILESCOC(=O)C1OC(Sc2ccccc2)C(OC(=O)c2ccccc2)[C@@H](OCc2ccccc2)[C@H]1O
InChIInChI=1S/C27H26O7S/c1-31-26(30)23-21(28)22(32-17-18-11-5-2-6-12-18)24(33-25(29)19-13-7-3-8-14-19)27(34-23)35-20-15-9-4-10-16-20/h2-16,21-24,27-28H,17H2,1H3/t21-,22+,23?,24?,27?/m1/s1
InChIKeyYBBDVVDSPUSOMT-ZCSCRSLWSA-N
MW494.57 g/mol
LogP3.85
Rot. Bonds8

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

methyl (3R,4S)-5-benzoyloxy-3-hydroxy-4-phenylmethoxy-6-phenylsulfanyloxane-2-carboxylate (PubChem CID 59621077) has the molecular formula C27H26O7S and a molecular weight of 494.57 g/mol. Its IUPAC name is methyl (3R,4S)-5-benzoyloxy-3-hydroxy-4-phenylmethoxy-6-phenylsulfanyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S)-5-benzoyloxy-3-hydroxy-4-phenylmethoxy-6-phenylsulfanyloxane-2-carboxylate
PubChem CID59621077
Molecular FormulaC27H26O7S
Molecular Weight494.57 g/mol
Exact Mass494.14
IUPAC Namemethyl (3R,4S)-5-benzoyloxy-3-hydroxy-4-phenylmethoxy-6-phenylsulfanyloxane-2-carboxylate
SMILESCOC(=O)C1OC(Sc2ccccc2)C(OC(=O)c2ccccc2)[C@@H](OCc2ccccc2)[C@H]1O
InChIInChI=1S/C27H26O7S/c1-31-26(30)23-21(28)22(32-17-18-11-5-2-6-12-18)24(33-25(29)19-13-7-3-8-14-19)27(34-23)35-20-15-9-4-10-16-20/h2-16,21-24,27-28H,17H2,1H3/t21-,22+,23?,24?,27?/m1/s1
InChIKeyYBBDVVDSPUSOMT-ZCSCRSLWSA-N
XLogP3.85
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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
[5,5-Bis(benzylsulfanyl)-2,3,4-trihydroxypentyl] benzoate
CID 258078
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

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-5-benzoyloxy-3-hydroxy-4-phenylmethoxy-6-phenylsulfanyloxane-2-carboxylate?
The IUPAC name of methyl (3R,4S)-5-benzoyloxy-3-hydroxy-4-phenylmethoxy-6-phenylsulfanyloxane-2-carboxylate (CID 59621077) is methyl (3R,4S)-5-benzoyloxy-3-hydroxy-4-phenylmethoxy-6-phenylsulfanyloxane-2-carboxylate.
What is the SMILES notation for methyl (3R,4S)-5-benzoyloxy-3-hydroxy-4-phenylmethoxy-6-phenylsulfanyloxane-2-carboxylate?
The canonical SMILES for methyl (3R,4S)-5-benzoyloxy-3-hydroxy-4-phenylmethoxy-6-phenylsulfanyloxane-2-carboxylate is COC(=O)C1OC(Sc2ccccc2)C(OC(=O)c2ccccc2)[C@@H](OCc2ccccc2)[C@H]1O.
What is the InChIKey of methyl (3R,4S)-5-benzoyloxy-3-hydroxy-4-phenylmethoxy-6-phenylsulfanyloxane-2-carboxylate?
The InChIKey is YBBDVVDSPUSOMT-ZCSCRSLWSA-N. The full InChI is InChI=1S/C27H26O7S/c1-31-26(30)23-21(28)22(32-17-18-11-5-2-6-12-18)24(33-25(29)19-13-7-3-8-14-19)27(34-23)35-20-15-9-4-10-16-20/h2-16,21-24,27-28H,17H2,1H3/t21-,22+,23?,24?,27?/m1/s1.
What are the key properties of methyl (3R,4S)-5-benzoyloxy-3-hydroxy-4-phenylmethoxy-6-phenylsulfanyloxane-2-carboxylate?
methyl (3R,4S)-5-benzoyloxy-3-hydroxy-4-phenylmethoxy-6-phenylsulfanyloxane-2-carboxylate has a molecular weight of 494.57 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-5-benzoyloxy-3-hydroxy-4-phenylmethoxy-6-phenylsulfanyloxane-2-carboxylate is sourced from PubChem (CID 59621077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).