[(2R,3R,4R,5S)-3,4,5-tribenzoyloxy-6-[(3R,4S)-2,5-dioxo-4-phenylsulfanyloxolan-3-yl]oxan-2-yl]methyl benzoate

C44H34O12S — CID 10629085

IUPAC[(2R,3R,4R,5S)-3,4,5-tribenzoyloxy-6-[(3R,4S)-2,5-dioxo-4-phenylsulfanyloxolan-3-yl]oxan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1OC([C@@H]2C(=O)OC(=O)[C@H]2Sc2ccccc2)C(OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C44H34O12S/c45-39(27-16-6-1-7-17-27)51-26-32-34(53-40(46)28-18-8-2-9-19-28)36(54-41(47)29-20-10-3-11-21-29)37(55-42(48)30-22-12-4-13-23-30)35(52-32)33-38(44(50)56-43(33)49)57-31-24-14-5-15-25-31/h1-25,32-38H,26H2/t32-,33+,34-,35?,36+,37?,38+/m1/s1
InChIKeyRVFFGVRWWLAIKL-QBRJGIKXSA-N
MW786.81 g/mol
LogP6.15
Rot. Bonds12

About [(2R,3R,4R,5S)-3,4,5-tribenzoyloxy-6-[(3R,4S)-2,5-dioxo-4-phenylsulfanyloxolan-3-yl]oxan-2-yl]methyl benzoate

[(2R,3R,4R,5S)-3,4,5-tribenzoyloxy-6-[(3R,4S)-2,5-dioxo-4-phenylsulfanyloxolan-3-yl]oxan-2-yl]methyl benzoate (PubChem CID 10629085) has the molecular formula C44H34O12S and a molecular weight of 786.81 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-3,4,5-tribenzoyloxy-6-[(3R,4S)-2,5-dioxo-4-phenylsulfanyloxolan-3-yl]oxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5S)-3,4,5-tribenzoyloxy-6-[(3R,4S)-2,5-dioxo-4-phenylsulfanyloxolan-3-yl]oxan-2-yl]methyl benzoate
PubChem CID10629085
Molecular FormulaC44H34O12S
Molecular Weight786.81 g/mol
Exact Mass786.18
IUPAC Name[(2R,3R,4R,5S)-3,4,5-tribenzoyloxy-6-[(3R,4S)-2,5-dioxo-4-phenylsulfanyloxolan-3-yl]oxan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1OC([C@@H]2C(=O)OC(=O)[C@H]2Sc2ccccc2)C(OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C44H34O12S/c45-39(27-16-6-1-7-17-27)51-26-32-34(53-40(46)28-18-8-2-9-19-28)36(54-41(47)29-20-10-3-11-21-29)37(55-42(48)30-22-12-4-13-23-30)35(52-32)33-38(44(50)56-43(33)49)57-31-24-14-5-15-25-31/h1-25,32-38H,26H2/t32-,33+,34-,35?,36+,37?,38+/m1/s1
InChIKeyRVFFGVRWWLAIKL-QBRJGIKXSA-N
XLogP6.15
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500786.81
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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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
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
[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
beta-D-Glucopyranoside, 4-methylphenyl 1-thio-, 2,3,4-tribenzoate
CID 11157679
methyl (2S,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfinyloxane-2-carboxylate
CID 11169676
methyl (2S,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfanyloxane-2-carboxylate
CID 11239018

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-3,4,5-tribenzoyloxy-6-[(3R,4S)-2,5-dioxo-4-phenylsulfanyloxolan-3-yl]oxan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4R,5S)-3,4,5-tribenzoyloxy-6-[(3R,4S)-2,5-dioxo-4-phenylsulfanyloxolan-3-yl]oxan-2-yl]methyl benzoate (CID 10629085) is [(2R,3R,4R,5S)-3,4,5-tribenzoyloxy-6-[(3R,4S)-2,5-dioxo-4-phenylsulfanyloxolan-3-yl]oxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4R,5S)-3,4,5-tribenzoyloxy-6-[(3R,4S)-2,5-dioxo-4-phenylsulfanyloxolan-3-yl]oxan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4R,5S)-3,4,5-tribenzoyloxy-6-[(3R,4S)-2,5-dioxo-4-phenylsulfanyloxolan-3-yl]oxan-2-yl]methyl benzoate is O=C(OC[C@H]1OC([C@@H]2C(=O)OC(=O)[C@H]2Sc2ccccc2)C(OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,3R,4R,5S)-3,4,5-tribenzoyloxy-6-[(3R,4S)-2,5-dioxo-4-phenylsulfanyloxolan-3-yl]oxan-2-yl]methyl benzoate?
The InChIKey is RVFFGVRWWLAIKL-QBRJGIKXSA-N. The full InChI is InChI=1S/C44H34O12S/c45-39(27-16-6-1-7-17-27)51-26-32-34(53-40(46)28-18-8-2-9-19-28)36(54-41(47)29-20-10-3-11-21-29)37(55-42(48)30-22-12-4-13-23-30)35(52-32)33-38(44(50)56-43(33)49)57-31-24-14-5-15-25-31/h1-25,32-38H,26H2/t32-,33+,34-,35?,36+,37?,38+/m1/s1.
What are the key properties of [(2R,3R,4R,5S)-3,4,5-tribenzoyloxy-6-[(3R,4S)-2,5-dioxo-4-phenylsulfanyloxolan-3-yl]oxan-2-yl]methyl benzoate?
[(2R,3R,4R,5S)-3,4,5-tribenzoyloxy-6-[(3R,4S)-2,5-dioxo-4-phenylsulfanyloxolan-3-yl]oxan-2-yl]methyl benzoate has a molecular weight of 786.81 g/mol, XLogP of 6.15, 12 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S)-3,4,5-tribenzoyloxy-6-[(3R,4S)-2,5-dioxo-4-phenylsulfanyloxolan-3-yl]oxan-2-yl]methyl benzoate is sourced from PubChem (CID 10629085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).