[(2R,3R,4R)-3,4-dibenzoyloxy-2-hydroxy-5-oxopentyl] benzoate

C26H22O8 — CID 20599066

IUPAC[(2R,3R,4R)-3,4-dibenzoyloxy-2-hydroxy-5-oxopentyl] benzoate
SMILESO=C[C@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)[C@H](O)COC(=O)c1ccccc1
InChIInChI=1S/C26H22O8/c27-16-22(33-25(30)19-12-6-2-7-13-19)23(34-26(31)20-14-8-3-9-15-20)21(28)17-32-24(29)18-10-4-1-5-11-18/h1-16,21-23,28H,17H2/t21-,22+,23-/m1/s1
InChIKeySJWXZGGHDTWCMU-XPWALMASSA-N
MW462.45 g/mol
LogP2.85
Rot. Bonds10

About [(2R,3R,4R)-3,4-dibenzoyloxy-2-hydroxy-5-oxopentyl] benzoate

[(2R,3R,4R)-3,4-dibenzoyloxy-2-hydroxy-5-oxopentyl] benzoate (PubChem CID 20599066) has the molecular formula C26H22O8 and a molecular weight of 462.45 g/mol. Its IUPAC name is [(2R,3R,4R)-3,4-dibenzoyloxy-2-hydroxy-5-oxopentyl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4R)-3,4-dibenzoyloxy-2-hydroxy-5-oxopentyl] benzoate
PubChem CID20599066
Molecular FormulaC26H22O8
Molecular Weight462.45 g/mol
Exact Mass462.13
IUPAC Name[(2R,3R,4R)-3,4-dibenzoyloxy-2-hydroxy-5-oxopentyl] benzoate
SMILESO=C[C@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)[C@H](O)COC(=O)c1ccccc1
InChIInChI=1S/C26H22O8/c27-16-22(33-25(30)19-12-6-2-7-13-19)23(34-26(31)20-14-8-3-9-15-20)21(28)17-32-24(29)18-10-4-1-5-11-18/h1-16,21-23,28H,17H2/t21-,22+,23-/m1/s1
InChIKeySJWXZGGHDTWCMU-XPWALMASSA-N
XLogP2.85
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.45
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5R)-3,5-dibenzoyloxy-2-hydroxy-6-oxo-4-(3-phenyl-2-sulfanylpropoxy)hexyl] benzoate
CID 175332056
[(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
[(2R,3R,4R,5R)-6-benzoyloxy-2,3,4,5-tetrahydroxyhexyl] benzoate
CID 14018806
[(2S,3R,4S,5R)-6-benzoyloxy-2,3,4,5-tetrahydroxyhexyl] benzoate
CID 24838313
[(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
[(2R)-4-fluoro-3-formyloxy-2,5-dihydroxypentyl] benzoate
CID 90346841
[(2S,3S,4S,5E)-2-hydroxy-5-methoxyimino-3,4-bis[(4-methylbenzoyl)oxy]pentyl] 4-methylbenzoate
CID 118337744

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-3,4-dibenzoyloxy-2-hydroxy-5-oxopentyl] benzoate?
The IUPAC name of [(2R,3R,4R)-3,4-dibenzoyloxy-2-hydroxy-5-oxopentyl] benzoate (CID 20599066) is [(2R,3R,4R)-3,4-dibenzoyloxy-2-hydroxy-5-oxopentyl] benzoate.
What is the SMILES notation for [(2R,3R,4R)-3,4-dibenzoyloxy-2-hydroxy-5-oxopentyl] benzoate?
The canonical SMILES for [(2R,3R,4R)-3,4-dibenzoyloxy-2-hydroxy-5-oxopentyl] benzoate is O=C[C@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)[C@H](O)COC(=O)c1ccccc1.
What is the InChIKey of [(2R,3R,4R)-3,4-dibenzoyloxy-2-hydroxy-5-oxopentyl] benzoate?
The InChIKey is SJWXZGGHDTWCMU-XPWALMASSA-N. The full InChI is InChI=1S/C26H22O8/c27-16-22(33-25(30)19-12-6-2-7-13-19)23(34-26(31)20-14-8-3-9-15-20)21(28)17-32-24(29)18-10-4-1-5-11-18/h1-16,21-23,28H,17H2/t21-,22+,23-/m1/s1.
What are the key properties of [(2R,3R,4R)-3,4-dibenzoyloxy-2-hydroxy-5-oxopentyl] benzoate?
[(2R,3R,4R)-3,4-dibenzoyloxy-2-hydroxy-5-oxopentyl] benzoate has a molecular weight of 462.45 g/mol, XLogP of 2.85, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R)-3,4-dibenzoyloxy-2-hydroxy-5-oxopentyl] benzoate is sourced from PubChem (CID 20599066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).