[(2S,3R,4R,5R)-3-benzoyloxy-5-benzoylsulfanyl-2-methoxyoxan-4-yl] benzoate

C27H24O7S — CID 91703648

IUPAC[(2S,3R,4R,5R)-3-benzoyloxy-5-benzoylsulfanyl-2-methoxyoxan-4-yl] benzoate
SMILESCO[C@H]1OC[C@@H](SC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C27H24O7S/c1-31-27-23(34-25(29)19-13-7-3-8-14-19)22(33-24(28)18-11-5-2-6-12-18)21(17-32-27)35-26(30)20-15-9-4-10-16-20/h2-16,21-23,27H,17H2,1H3/t21-,22+,23-,27+/m1/s1
InChIKeyNYATZIDVXFPXKZ-IDIXZGLXSA-N
MW492.55 g/mol
LogP4.38
Rot. Bonds7

About [(2S,3R,4R,5R)-3-benzoyloxy-5-benzoylsulfanyl-2-methoxyoxan-4-yl] benzoate

[(2S,3R,4R,5R)-3-benzoyloxy-5-benzoylsulfanyl-2-methoxyoxan-4-yl] benzoate (PubChem CID 91703648) has the molecular formula C27H24O7S and a molecular weight of 492.55 g/mol. Its IUPAC name is [(2S,3R,4R,5R)-3-benzoyloxy-5-benzoylsulfanyl-2-methoxyoxan-4-yl] benzoate.

Molecular Properties

Compound Name[(2S,3R,4R,5R)-3-benzoyloxy-5-benzoylsulfanyl-2-methoxyoxan-4-yl] benzoate
PubChem CID91703648
Molecular FormulaC27H24O7S
Molecular Weight492.55 g/mol
Exact Mass492.12
IUPAC Name[(2S,3R,4R,5R)-3-benzoyloxy-5-benzoylsulfanyl-2-methoxyoxan-4-yl] benzoate
SMILESCO[C@H]1OC[C@@H](SC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C27H24O7S/c1-31-27-23(34-25(29)19-13-7-3-8-14-19)22(33-24(28)18-11-5-2-6-12-18)21(17-32-27)35-26(30)20-15-9-4-10-16-20/h2-16,21-23,27H,17H2,1H3/t21-,22+,23-,27+/m1/s1
InChIKeyNYATZIDVXFPXKZ-IDIXZGLXSA-N
XLogP4.38
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2S,3R,4R,5R)-3-benzoyloxy-5-benzoylsulfanyl-2-methoxyoxan-4-yl] benzoate with MolForge

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Launch Full Analysis

Related Compounds

(3,4-Dibenzoyloxy-5-methoxyoxolan-2-yl)methyl benzoate
CID 298316
beta-D-Glucopyranose, pentabenzoate
CID 11767681
beta-D-Ribofuranose, 1-acetate 2,3,5-tribenzoate
CID 81455
(2R,3S,4S,5R,6S)-2-((Benzoyloxy)methyl)-6-(ethylthio)tetrahydro-2H-pyran-3,4,5-triyl tribenzoate
CID 11422317
alpha-D-Arabinofuranose, 2-deoxy-2-fluoro-, 1,3,5-tribenzoate
CID 11754171
ethyl 3-methyl-1-oxo-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-6,7,8,8a-tetrahydro-4aH-pyrano[2,3-b][1,4]oxathiine-2-carboxylate
CID 10077178
[1-oxo-3-phenyl-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-6,7,8,8a-tetrahydro-4aH-pyrano[2,3-b][1,4]oxathiin-2-yl]-phenylmethanone
CID 44312702
(5-Acetyloxy-3,4-dibenzoyloxy-oxolan-2-YL)methyl benzoate
CID 229578
(2R,3R,4S,5R)-2-Methoxytetrahydro-2H-pyran-3,4,5-triyl tribenzoate
CID 14094513
1-O-Acetyl-2,3,5-tri-O-benzoyl-D-ribofuranose
CID 10929242
(2S,3R,4S,5S)-4-(benzoyloxy)-5-((benzoyloxy)methyl)-3-fluorooxolan-2-yl benzoate
CID 11070630
Ribofuranose, 1-acetate 2,3,5-tribenzoate
CID 10973190

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R)-3-benzoyloxy-5-benzoylsulfanyl-2-methoxyoxan-4-yl] benzoate?
The IUPAC name of [(2S,3R,4R,5R)-3-benzoyloxy-5-benzoylsulfanyl-2-methoxyoxan-4-yl] benzoate (CID 91703648) is [(2S,3R,4R,5R)-3-benzoyloxy-5-benzoylsulfanyl-2-methoxyoxan-4-yl] benzoate.
What is the SMILES notation for [(2S,3R,4R,5R)-3-benzoyloxy-5-benzoylsulfanyl-2-methoxyoxan-4-yl] benzoate?
The canonical SMILES for [(2S,3R,4R,5R)-3-benzoyloxy-5-benzoylsulfanyl-2-methoxyoxan-4-yl] benzoate is CO[C@H]1OC[C@@H](SC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2S,3R,4R,5R)-3-benzoyloxy-5-benzoylsulfanyl-2-methoxyoxan-4-yl] benzoate?
The InChIKey is NYATZIDVXFPXKZ-IDIXZGLXSA-N. The full InChI is InChI=1S/C27H24O7S/c1-31-27-23(34-25(29)19-13-7-3-8-14-19)22(33-24(28)18-11-5-2-6-12-18)21(17-32-27)35-26(30)20-15-9-4-10-16-20/h2-16,21-23,27H,17H2,1H3/t21-,22+,23-,27+/m1/s1.
What are the key properties of [(2S,3R,4R,5R)-3-benzoyloxy-5-benzoylsulfanyl-2-methoxyoxan-4-yl] benzoate?
[(2S,3R,4R,5R)-3-benzoyloxy-5-benzoylsulfanyl-2-methoxyoxan-4-yl] benzoate has a molecular weight of 492.55 g/mol, XLogP of 4.38, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R)-3-benzoyloxy-5-benzoylsulfanyl-2-methoxyoxan-4-yl] benzoate is sourced from PubChem (CID 91703648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).