[(2S,3R)-2,3-dibenzoyloxy-5-hydroxypentyl] benzoate

C26H24O7 — CID 71606155

IUPAC[(2S,3R)-2,3-dibenzoyloxy-5-hydroxypentyl] benzoate
SMILESO=C(OC[C@H](OC(=O)c1ccccc1)[C@@H](CCO)OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C26H24O7/c27-17-16-22(32-25(29)20-12-6-2-7-13-20)23(33-26(30)21-14-8-3-9-15-21)18-31-24(28)19-10-4-1-5-11-19/h1-15,22-23,27H,16-18H2/t22-,23+/m1/s1
InChIKeyVOHCQISNTFIMSW-PKTZIBPZSA-N
MW448.47 g/mol
LogP3.68
Rot. Bonds10

About [(2S,3R)-2,3-dibenzoyloxy-5-hydroxypentyl] benzoate

[(2S,3R)-2,3-dibenzoyloxy-5-hydroxypentyl] benzoate (PubChem CID 71606155) has the molecular formula C26H24O7 and a molecular weight of 448.47 g/mol. Its IUPAC name is [(2S,3R)-2,3-dibenzoyloxy-5-hydroxypentyl] benzoate.

Molecular Properties

Compound Name[(2S,3R)-2,3-dibenzoyloxy-5-hydroxypentyl] benzoate
PubChem CID71606155
Molecular FormulaC26H24O7
Molecular Weight448.47 g/mol
Exact Mass448.15
IUPAC Name[(2S,3R)-2,3-dibenzoyloxy-5-hydroxypentyl] benzoate
SMILESO=C(OC[C@H](OC(=O)c1ccccc1)[C@@H](CCO)OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C26H24O7/c27-17-16-22(32-25(29)20-12-6-2-7-13-20)23(33-26(30)21-14-8-3-9-15-21)18-31-24(28)19-10-4-1-5-11-19/h1-15,22-23,27H,16-18H2/t22-,23+/m1/s1
InChIKeyVOHCQISNTFIMSW-PKTZIBPZSA-N
XLogP3.68
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R)-2,3,6-tribenzoyloxy-5-oxohexyl] benzoate
CID 139094575
[(2R,3S,4R,5S)-3,5,6-tribenzoyloxy-2,4-dihydroxyhexyl] benzoate
CID 162881363
(4-benzoyloxy-2,3-dihydroxybutyl) benzoate
CID 569984
(3-benzoyloxy-2-propylhexyl) benzoate
CID 23125834
1-hydroxypentan-3-yl benzoate
CID 66896563
[(2R,3R)-4-benzoyloxy-2,3-bis(trimethylsilyloxy)butyl] benzoate
CID 67190343
[(2R,3R)-2,5-diacetyloxy-3-benzoyloxy-5-methoxypentyl] benzoate
CID 139024478
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127
(3-benzoyloxy-2-methylpropyl) benzoate;ethane-1,2-diol
CID 70529802
[(2S)-2-benzoyloxy-3-methoxypropyl] benzoate
CID 14483657
[(E,2S)-2-benzoyloxy-3-phenacyl-5-phenylpent-4-enyl] benzoate
CID 102291207
2-(benzoyloxymethyl)pentyl benzoate;ethane-1,2-diol
CID 122470402

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2,3-dibenzoyloxy-5-hydroxypentyl] benzoate?
The IUPAC name of [(2S,3R)-2,3-dibenzoyloxy-5-hydroxypentyl] benzoate (CID 71606155) is [(2S,3R)-2,3-dibenzoyloxy-5-hydroxypentyl] benzoate.
What is the SMILES notation for [(2S,3R)-2,3-dibenzoyloxy-5-hydroxypentyl] benzoate?
The canonical SMILES for [(2S,3R)-2,3-dibenzoyloxy-5-hydroxypentyl] benzoate is O=C(OC[C@H](OC(=O)c1ccccc1)[C@@H](CCO)OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(2S,3R)-2,3-dibenzoyloxy-5-hydroxypentyl] benzoate?
The InChIKey is VOHCQISNTFIMSW-PKTZIBPZSA-N. The full InChI is InChI=1S/C26H24O7/c27-17-16-22(32-25(29)20-12-6-2-7-13-20)23(33-26(30)21-14-8-3-9-15-21)18-31-24(28)19-10-4-1-5-11-19/h1-15,22-23,27H,16-18H2/t22-,23+/m1/s1.
What are the key properties of [(2S,3R)-2,3-dibenzoyloxy-5-hydroxypentyl] benzoate?
[(2S,3R)-2,3-dibenzoyloxy-5-hydroxypentyl] benzoate has a molecular weight of 448.47 g/mol, XLogP of 3.68, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2,3-dibenzoyloxy-5-hydroxypentyl] benzoate is sourced from PubChem (CID 71606155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).