[(2S,3R,4R)-2-methylsulfonyloxy-5-oxo-3,4-bis[(4-phenylbenzoyl)oxy]pentyl] 4-phenylbenzoate

C45H36O10S — CID 118337747

IUPAC[(2S,3R,4R)-2-methylsulfonyloxy-5-oxo-3,4-bis[(4-phenylbenzoyl)oxy]pentyl] 4-phenylbenzoate
SMILESCS(=O)(=O)O[C@@H](COC(=O)c1ccc(-c2ccccc2)cc1)[C@H](OC(=O)c1ccc(-c2ccccc2)cc1)[C@H](C=O)OC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C45H36O10S/c1-56(50,51)55-41(30-52-43(47)37-23-17-34(18-24-37)31-11-5-2-6-12-31)42(54-45(49)39-27-21-36(22-28-39)33-15-9-4-10-16-33)40(29-46)53-44(48)38-25-19-35(20-26-38)32-13-7-3-8-14-32/h2-29,40-42H,30H2,1H3/t40-,41-,42+/m0/s1
InChIKeyDQBHGQCLICYAIU-WTQYMLSTSA-N
MW768.84 g/mol
LogP7.84
Rot. Bonds15

About [(2S,3R,4R)-2-methylsulfonyloxy-5-oxo-3,4-bis[(4-phenylbenzoyl)oxy]pentyl] 4-phenylbenzoate

[(2S,3R,4R)-2-methylsulfonyloxy-5-oxo-3,4-bis[(4-phenylbenzoyl)oxy]pentyl] 4-phenylbenzoate (PubChem CID 118337747) has the molecular formula C45H36O10S and a molecular weight of 768.84 g/mol. Its IUPAC name is [(2S,3R,4R)-2-methylsulfonyloxy-5-oxo-3,4-bis[(4-phenylbenzoyl)oxy]pentyl] 4-phenylbenzoate.

Molecular Properties

Compound Name[(2S,3R,4R)-2-methylsulfonyloxy-5-oxo-3,4-bis[(4-phenylbenzoyl)oxy]pentyl] 4-phenylbenzoate
PubChem CID118337747
Molecular FormulaC45H36O10S
Molecular Weight768.84 g/mol
Exact Mass768.20
IUPAC Name[(2S,3R,4R)-2-methylsulfonyloxy-5-oxo-3,4-bis[(4-phenylbenzoyl)oxy]pentyl] 4-phenylbenzoate
SMILESCS(=O)(=O)O[C@@H](COC(=O)c1ccc(-c2ccccc2)cc1)[C@H](OC(=O)c1ccc(-c2ccccc2)cc1)[C@H](C=O)OC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C45H36O10S/c1-56(50,51)55-41(30-52-43(47)37-23-17-34(18-24-37)31-11-5-2-6-12-31)42(54-45(49)39-27-21-36(22-28-39)33-15-9-4-10-16-33)40(29-46)53-44(48)38-25-19-35(20-26-38)32-13-7-3-8-14-32/h2-29,40-42H,30H2,1H3/t40-,41-,42+/m0/s1
InChIKeyDQBHGQCLICYAIU-WTQYMLSTSA-N
XLogP7.84
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.84
LogP ≤ 57.84
H-Bond Donors ≤ 50
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': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(2S,3R,4R)-2-methylsulfonyloxy-5-oxo-3,4-bis[(4-phenylbenzoyl)oxy]pentyl] 4-phenylbenzoate with MolForge

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Related Compounds

[(2S)-2-methylsulfonyloxy-5-oxopentyl] 4-phenylbenzoate
CID 118337673
[(2R,3R,4R)-3,4-dibenzoyloxy-2-hydroxy-5-oxopentyl] benzoate
CID 20599066
[(2S,3R,4R,5Z)-5-methoxyimino-3,4-bis[(4-phenylbenzoyl)oxy]-2-(2,4,5-trichlorophenyl)sulfonyloxypentyl] 4-phenylbenzoate
CID 118337641
[(2R,3R,4R)-3-benzoyloxy-4-hydroxy-1-oxopentan-2-yl] benzoate
CID 54253557
[(2S)-5-methoxyimino-2-methylsulfonyloxypentyl] 4-phenylbenzoate;[(2S)-2-methylsulfonyloxy-5-oxopentyl] 4-phenylbenzoate
CID 159971588
[(2S)-2-hydroxy-5-oxopentyl] 4-phenylbenzoate
CID 134233326
[(2R,3R,4S)-2,3,4-tribenzoyloxy-5-phenylmethoxyiminopentyl] benzoate
CID 131883942
[(2S,3R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylsulfonyloxyhex-5-enyl] benzoate
CID 10769071
[(2R,3R,4S,5R)-3,5-dibenzoyloxy-2-hydroxy-6-oxo-4-(3-phenyl-2-sulfanylpropoxy)hexyl] benzoate
CID 175332056
[(2R,3S,4R,5S)-3,5,6-tribenzoyloxy-2,4-dihydroxyhexyl] benzoate
CID 162881363
[(2S,4S)-3-benzoyloxy-2-chloro-4-fluoro-5-oxopentyl] benzoate
CID 146406682
[(2S,3S,4R)-2,5,5-triacetyloxy-3,4-dibenzoyloxypentyl] benzoate
CID 101473280

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R)-2-methylsulfonyloxy-5-oxo-3,4-bis[(4-phenylbenzoyl)oxy]pentyl] 4-phenylbenzoate?
The IUPAC name of [(2S,3R,4R)-2-methylsulfonyloxy-5-oxo-3,4-bis[(4-phenylbenzoyl)oxy]pentyl] 4-phenylbenzoate (CID 118337747) is [(2S,3R,4R)-2-methylsulfonyloxy-5-oxo-3,4-bis[(4-phenylbenzoyl)oxy]pentyl] 4-phenylbenzoate.
What is the SMILES notation for [(2S,3R,4R)-2-methylsulfonyloxy-5-oxo-3,4-bis[(4-phenylbenzoyl)oxy]pentyl] 4-phenylbenzoate?
The canonical SMILES for [(2S,3R,4R)-2-methylsulfonyloxy-5-oxo-3,4-bis[(4-phenylbenzoyl)oxy]pentyl] 4-phenylbenzoate is CS(=O)(=O)O[C@@H](COC(=O)c1ccc(-c2ccccc2)cc1)[C@H](OC(=O)c1ccc(-c2ccccc2)cc1)[C@H](C=O)OC(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of [(2S,3R,4R)-2-methylsulfonyloxy-5-oxo-3,4-bis[(4-phenylbenzoyl)oxy]pentyl] 4-phenylbenzoate?
The InChIKey is DQBHGQCLICYAIU-WTQYMLSTSA-N. The full InChI is InChI=1S/C45H36O10S/c1-56(50,51)55-41(30-52-43(47)37-23-17-34(18-24-37)31-11-5-2-6-12-31)42(54-45(49)39-27-21-36(22-28-39)33-15-9-4-10-16-33)40(29-46)53-44(48)38-25-19-35(20-26-38)32-13-7-3-8-14-32/h2-29,40-42H,30H2,1H3/t40-,41-,42+/m0/s1.
What are the key properties of [(2S,3R,4R)-2-methylsulfonyloxy-5-oxo-3,4-bis[(4-phenylbenzoyl)oxy]pentyl] 4-phenylbenzoate?
[(2S,3R,4R)-2-methylsulfonyloxy-5-oxo-3,4-bis[(4-phenylbenzoyl)oxy]pentyl] 4-phenylbenzoate has a molecular weight of 768.84 g/mol, XLogP of 7.84, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R)-2-methylsulfonyloxy-5-oxo-3,4-bis[(4-phenylbenzoyl)oxy]pentyl] 4-phenylbenzoate is sourced from PubChem (CID 118337747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).