[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-hydroxy-6-phenylsulfanyloxan-2-yl]methyl benzoate

C40H32O10S — CID 101395080

IUPAC[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-hydroxy-6-phenylsulfanyloxan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@](O)(Sc2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C40H32O10S/c41-36(27-16-6-1-7-17-27)46-26-32-33(47-37(42)28-18-8-2-9-19-28)34(48-38(43)29-20-10-3-11-21-29)35(49-39(44)30-22-12-4-13-23-30)40(45,50-32)51-31-24-14-5-15-25-31/h1-25,32-35,45H,26H2/t32-,33-,34+,35-,40+/m1/s1
InChIKeyMBWYKTBYASCSFF-VWJQFIRJSA-N
MW704.75 g/mol
LogP6.36
Rot. Bonds11

About [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-hydroxy-6-phenylsulfanyloxan-2-yl]methyl benzoate

[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-hydroxy-6-phenylsulfanyloxan-2-yl]methyl benzoate (PubChem CID 101395080) has the molecular formula C40H32O10S and a molecular weight of 704.75 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-hydroxy-6-phenylsulfanyloxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-hydroxy-6-phenylsulfanyloxan-2-yl]methyl benzoate
PubChem CID101395080
Molecular FormulaC40H32O10S
Molecular Weight704.75 g/mol
Exact Mass704.17
IUPAC Name[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-hydroxy-6-phenylsulfanyloxan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@](O)(Sc2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C40H32O10S/c41-36(27-16-6-1-7-17-27)46-26-32-33(47-37(42)28-18-8-2-9-19-28)34(48-38(43)29-20-10-3-11-21-29)35(49-39(44)30-22-12-4-13-23-30)40(45,50-32)51-31-24-14-5-15-25-31/h1-25,32-35,45H,26H2/t32-,33-,34+,35-,40+/m1/s1
InChIKeyMBWYKTBYASCSFF-VWJQFIRJSA-N
XLogP6.36
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500704.75
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-hydroxy-6-phenylsulfanyloxan-2-yl]methyl benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3,4,5-tribenzoyloxy-6-bromo-6-carbamoyloxan-2-yl)methyl benzoate
CID 85352243
[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-bromo-6-cyanooxan-2-yl]methyl benzoate
CID 11399745
(8,9-dibenzoyloxy-2,3-dioxo-6-oxa-1,4-diazaspiro[4.4]nonan-7-yl)methyl benzoate
CID 134847513
[(2R,3R,4S,5R)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxan-2-yl]methyl benzoate
CID 102302505
[(3R,4S,6R)-3,4,5-tribenzoyloxy-6-[(2R,3R,5R)-3,4-dibenzoyloxy-2,5-bis(benzoyloxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 88591087
[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-iodooxan-2-yl]methyl benzoate
CID 10818537
[(2R,3R,4R,5S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 69423692
[(2S,3R,4R,5R)-3,4,5-tribenzoyloxyoxolan-2-yl]methyl benzoate
CID 124525731
[(2S,3S,4S,5S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 69423691
(3,4,5-tribenzoyloxyoxolan-2-yl)methyl benzoate
CID 11979358
[(2R,3R,4S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 54395944
(3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolane-2-carboxylic acid
CID 69165848

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-hydroxy-6-phenylsulfanyloxan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-hydroxy-6-phenylsulfanyloxan-2-yl]methyl benzoate (CID 101395080) is [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-hydroxy-6-phenylsulfanyloxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-hydroxy-6-phenylsulfanyloxan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-hydroxy-6-phenylsulfanyloxan-2-yl]methyl benzoate is O=C(OC[C@H]1O[C@](O)(Sc2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-hydroxy-6-phenylsulfanyloxan-2-yl]methyl benzoate?
The InChIKey is MBWYKTBYASCSFF-VWJQFIRJSA-N. The full InChI is InChI=1S/C40H32O10S/c41-36(27-16-6-1-7-17-27)46-26-32-33(47-37(42)28-18-8-2-9-19-28)34(48-38(43)29-20-10-3-11-21-29)35(49-39(44)30-22-12-4-13-23-30)40(45,50-32)51-31-24-14-5-15-25-31/h1-25,32-35,45H,26H2/t32-,33-,34+,35-,40+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-hydroxy-6-phenylsulfanyloxan-2-yl]methyl benzoate?
[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-hydroxy-6-phenylsulfanyloxan-2-yl]methyl benzoate has a molecular weight of 704.75 g/mol, XLogP of 6.36, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-hydroxy-6-phenylsulfanyloxan-2-yl]methyl benzoate is sourced from PubChem (CID 101395080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).