[(2R,3R,4R)-3,4-dibenzoyloxy-5,5-bis(benzylsulfanyl)-2-hydroxypentyl] benzoate

C40H36O7S2 — CID 10941494

IUPAC[(2R,3R,4R)-3,4-dibenzoyloxy-5,5-bis(benzylsulfanyl)-2-hydroxypentyl] benzoate
SMILESO=C(OC[C@@H](O)[C@@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)C(SCc1ccccc1)SCc1ccccc1)c1ccccc1
InChIInChI=1S/C40H36O7S2/c41-34(26-45-37(42)31-20-10-3-11-21-31)35(46-38(43)32-22-12-4-13-23-32)36(47-39(44)33-24-14-5-15-25-33)40(48-27-29-16-6-1-7-17-29)49-28-30-18-8-2-9-19-30/h1-25,34-36,40-41H,26-28H2/t34-,35-,36-/m1/s1
InChIKeyQHDZIAYSLGHIRI-KUFDTJSHSA-N
MW692.86 g/mol
LogP7.85
Rot. Bonds16

About [(2R,3R,4R)-3,4-dibenzoyloxy-5,5-bis(benzylsulfanyl)-2-hydroxypentyl] benzoate

[(2R,3R,4R)-3,4-dibenzoyloxy-5,5-bis(benzylsulfanyl)-2-hydroxypentyl] benzoate (PubChem CID 10941494) has the molecular formula C40H36O7S2 and a molecular weight of 692.86 g/mol. Its IUPAC name is [(2R,3R,4R)-3,4-dibenzoyloxy-5,5-bis(benzylsulfanyl)-2-hydroxypentyl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4R)-3,4-dibenzoyloxy-5,5-bis(benzylsulfanyl)-2-hydroxypentyl] benzoate
PubChem CID10941494
Molecular FormulaC40H36O7S2
Molecular Weight692.86 g/mol
Exact Mass692.19
IUPAC Name[(2R,3R,4R)-3,4-dibenzoyloxy-5,5-bis(benzylsulfanyl)-2-hydroxypentyl] benzoate
SMILESO=C(OC[C@@H](O)[C@@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)C(SCc1ccccc1)SCc1ccccc1)c1ccccc1
InChIInChI=1S/C40H36O7S2/c41-34(26-45-37(42)31-20-10-3-11-21-31)35(46-38(43)32-22-12-4-13-23-32)36(47-39(44)33-24-14-5-15-25-33)40(48-27-29-16-6-1-7-17-29)49-28-30-18-8-2-9-19-30/h1-25,34-36,40-41H,26-28H2/t34-,35-,36-/m1/s1
InChIKeyQHDZIAYSLGHIRI-KUFDTJSHSA-N
XLogP7.85
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.86
LogP ≤ 57.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R)-3,4-dibenzoyloxy-2-hydroxy-5-oxopentyl] benzoate
CID 20599066
[(2S,3S)-3-benzoyloxy-5,5-bis(benzylsulfanyl)-2-hydroxypentyl] benzoate
CID 10721821
[(2R,3S,4R,5S)-3,5,6-tribenzoyloxy-2,4-dihydroxyhexyl] benzoate
CID 162881363
(4-benzoyloxy-2,3-dihydroxybutyl) benzoate
CID 569984
[(2R,3R,4S,5R)-3,5-dibenzoyloxy-2-hydroxy-6-oxo-4-(3-phenyl-2-sulfanylpropoxy)hexyl] benzoate
CID 175332056
[(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
[(3S,4S)-1,1-bis(benzylsulfanyl)-4,5-dihydroxypentan-3-yl] benzoate
CID 10766694
(2-benzoyloxy-3-phenylpropyl) benzoate
CID 44718260
[(2R)-4-fluoro-3-formyloxy-2,5-dihydroxypentyl] benzoate
CID 90346841
[3-(benzoyloxymethyl)-2-benzyl-4-phenylbutyl] benzoate
CID 141068150
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-3,4-dibenzoyloxy-5,5-bis(benzylsulfanyl)-2-hydroxypentyl] benzoate?
The IUPAC name of [(2R,3R,4R)-3,4-dibenzoyloxy-5,5-bis(benzylsulfanyl)-2-hydroxypentyl] benzoate (CID 10941494) is [(2R,3R,4R)-3,4-dibenzoyloxy-5,5-bis(benzylsulfanyl)-2-hydroxypentyl] benzoate.
What is the SMILES notation for [(2R,3R,4R)-3,4-dibenzoyloxy-5,5-bis(benzylsulfanyl)-2-hydroxypentyl] benzoate?
The canonical SMILES for [(2R,3R,4R)-3,4-dibenzoyloxy-5,5-bis(benzylsulfanyl)-2-hydroxypentyl] benzoate is O=C(OC[C@@H](O)[C@@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)C(SCc1ccccc1)SCc1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,3R,4R)-3,4-dibenzoyloxy-5,5-bis(benzylsulfanyl)-2-hydroxypentyl] benzoate?
The InChIKey is QHDZIAYSLGHIRI-KUFDTJSHSA-N. The full InChI is InChI=1S/C40H36O7S2/c41-34(26-45-37(42)31-20-10-3-11-21-31)35(46-38(43)32-22-12-4-13-23-32)36(47-39(44)33-24-14-5-15-25-33)40(48-27-29-16-6-1-7-17-29)49-28-30-18-8-2-9-19-30/h1-25,34-36,40-41H,26-28H2/t34-,35-,36-/m1/s1.
What are the key properties of [(2R,3R,4R)-3,4-dibenzoyloxy-5,5-bis(benzylsulfanyl)-2-hydroxypentyl] benzoate?
[(2R,3R,4R)-3,4-dibenzoyloxy-5,5-bis(benzylsulfanyl)-2-hydroxypentyl] benzoate has a molecular weight of 692.86 g/mol, XLogP of 7.85, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R)-3,4-dibenzoyloxy-5,5-bis(benzylsulfanyl)-2-hydroxypentyl] benzoate is sourced from PubChem (CID 10941494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).