[(2R,3R,4S,5R)-3,5-dibenzoyloxy-2-hydroxy-6-oxo-4-(3-phenyl-2-sulfanylpropoxy)hexyl] benzoate

C36H34O9S — CID 175332056

IUPAC[(2R,3R,4S,5R)-3,5-dibenzoyloxy-2-hydroxy-6-oxo-4-(3-phenyl-2-sulfanylpropoxy)hexyl] benzoate
SMILESO=C[C@H](OC(=O)c1ccccc1)[C@@H](OCC(S)Cc1ccccc1)[C@H](OC(=O)c1ccccc1)[C@H](O)COC(=O)c1ccccc1
InChIInChI=1S/C36H34O9S/c37-22-31(44-35(40)27-17-9-3-10-18-27)33(42-23-29(46)21-25-13-5-1-6-14-25)32(45-36(41)28-19-11-4-12-20-28)30(38)24-43-34(39)26-15-7-2-8-16-26/h1-20,22,29-33,38,46H,21,23-24H2/t29?,30-,31+,32-,33-/m1/s1
InChIKeyDEANEPVUBPGCTL-JSDVJCTHSA-N
MW642.73 g/mol
LogP4.78
Rot. Bonds16

About [(2R,3R,4S,5R)-3,5-dibenzoyloxy-2-hydroxy-6-oxo-4-(3-phenyl-2-sulfanylpropoxy)hexyl] benzoate

[(2R,3R,4S,5R)-3,5-dibenzoyloxy-2-hydroxy-6-oxo-4-(3-phenyl-2-sulfanylpropoxy)hexyl] benzoate (PubChem CID 175332056) has the molecular formula C36H34O9S and a molecular weight of 642.73 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-3,5-dibenzoyloxy-2-hydroxy-6-oxo-4-(3-phenyl-2-sulfanylpropoxy)hexyl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-3,5-dibenzoyloxy-2-hydroxy-6-oxo-4-(3-phenyl-2-sulfanylpropoxy)hexyl] benzoate
PubChem CID175332056
Molecular FormulaC36H34O9S
Molecular Weight642.73 g/mol
Exact Mass642.19
IUPAC Name[(2R,3R,4S,5R)-3,5-dibenzoyloxy-2-hydroxy-6-oxo-4-(3-phenyl-2-sulfanylpropoxy)hexyl] benzoate
SMILESO=C[C@H](OC(=O)c1ccccc1)[C@@H](OCC(S)Cc1ccccc1)[C@H](OC(=O)c1ccccc1)[C@H](O)COC(=O)c1ccccc1
InChIInChI=1S/C36H34O9S/c37-22-31(44-35(40)27-17-9-3-10-18-27)33(42-23-29(46)21-25-13-5-1-6-14-25)32(45-36(41)28-19-11-4-12-20-28)30(38)24-43-34(39)26-15-7-2-8-16-26/h1-20,22,29-33,38,46H,21,23-24H2/t29?,30-,31+,32-,33-/m1/s1
InChIKeyDEANEPVUBPGCTL-JSDVJCTHSA-N
XLogP4.78
TPSA125.43 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.73
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4R)-3,4-dibenzoyloxy-2-hydroxy-5-oxopentyl] benzoate
CID 20599066
[(2R,3R,4R)-3,4-dibenzoyloxy-5,5-bis(benzylsulfanyl)-2-hydroxypentyl] benzoate
CID 10941494
[(2R,3R,4R)-3-benzoyloxy-4-hydroxy-1-oxopentan-2-yl] benzoate
CID 54253557
[(2R,3S,4R,5S)-3,5,6-tribenzoyloxy-2,4-dihydroxyhexyl] benzoate
CID 162881363
(4-benzoyloxy-2,3-dihydroxybutyl) benzoate
CID 569984
(3,4-dihydroxy-1-oxobutan-2-yl) benzoate
CID 174516706
(2-benzoyloxy-3-phenylpropyl) benzoate
CID 44718260
[3-(benzoyloxymethyl)-2-benzyl-4-phenylbutyl] benzoate
CID 141068150
[(2S,3R,4S,5R)-6-benzoyloxy-2,3,4,5-tetrahydroxyhexyl] benzoate
CID 24838313
[(2R,3R,4R,5R)-6-benzoyloxy-2,3,4,5-tetrahydroxyhexyl] benzoate
CID 14018806
[(2S,4S)-3-benzoyloxy-2-chloro-4-fluoro-5-oxopentyl] benzoate
CID 146406682
[(2S,3R,4R)-2-methylsulfonyloxy-5-oxo-3,4-bis[(4-phenylbenzoyl)oxy]pentyl] 4-phenylbenzoate
CID 118337747

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-3,5-dibenzoyloxy-2-hydroxy-6-oxo-4-(3-phenyl-2-sulfanylpropoxy)hexyl] benzoate?
The IUPAC name of [(2R,3R,4S,5R)-3,5-dibenzoyloxy-2-hydroxy-6-oxo-4-(3-phenyl-2-sulfanylpropoxy)hexyl] benzoate (CID 175332056) is [(2R,3R,4S,5R)-3,5-dibenzoyloxy-2-hydroxy-6-oxo-4-(3-phenyl-2-sulfanylpropoxy)hexyl] benzoate.
What is the SMILES notation for [(2R,3R,4S,5R)-3,5-dibenzoyloxy-2-hydroxy-6-oxo-4-(3-phenyl-2-sulfanylpropoxy)hexyl] benzoate?
The canonical SMILES for [(2R,3R,4S,5R)-3,5-dibenzoyloxy-2-hydroxy-6-oxo-4-(3-phenyl-2-sulfanylpropoxy)hexyl] benzoate is O=C[C@H](OC(=O)c1ccccc1)[C@@H](OCC(S)Cc1ccccc1)[C@H](OC(=O)c1ccccc1)[C@H](O)COC(=O)c1ccccc1.
What is the InChIKey of [(2R,3R,4S,5R)-3,5-dibenzoyloxy-2-hydroxy-6-oxo-4-(3-phenyl-2-sulfanylpropoxy)hexyl] benzoate?
The InChIKey is DEANEPVUBPGCTL-JSDVJCTHSA-N. The full InChI is InChI=1S/C36H34O9S/c37-22-31(44-35(40)27-17-9-3-10-18-27)33(42-23-29(46)21-25-13-5-1-6-14-25)32(45-36(41)28-19-11-4-12-20-28)30(38)24-43-34(39)26-15-7-2-8-16-26/h1-20,22,29-33,38,46H,21,23-24H2/t29?,30-,31+,32-,33-/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-3,5-dibenzoyloxy-2-hydroxy-6-oxo-4-(3-phenyl-2-sulfanylpropoxy)hexyl] benzoate?
[(2R,3R,4S,5R)-3,5-dibenzoyloxy-2-hydroxy-6-oxo-4-(3-phenyl-2-sulfanylpropoxy)hexyl] benzoate has a molecular weight of 642.73 g/mol, XLogP of 4.78, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-3,5-dibenzoyloxy-2-hydroxy-6-oxo-4-(3-phenyl-2-sulfanylpropoxy)hexyl] benzoate is sourced from PubChem (CID 175332056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).