[(2R,3R)-2,5-diacetyloxy-3-benzoyloxy-5-methoxypentyl] benzoate

C24H26O9 — CID 139024478

IUPAC[(2R,3R)-2,5-diacetyloxy-3-benzoyloxy-5-methoxypentyl] benzoate
SMILESCOC(C[C@@H](OC(=O)c1ccccc1)[C@@H](COC(=O)c1ccccc1)OC(C)=O)OC(C)=O
InChIInChI=1S/C24H26O9/c1-16(25)31-21(15-30-23(27)18-10-6-4-7-11-18)20(14-22(29-3)32-17(2)26)33-24(28)19-12-8-5-9-13-19/h4-13,20-22H,14-15H2,1-3H3/t20-,21-,22?/m1/s1
InChIKeyASKIJUJNDBOVEZ-JAZPPYFYSA-N
MW458.46 g/mol
LogP2.93
Rot. Bonds11

About [(2R,3R)-2,5-diacetyloxy-3-benzoyloxy-5-methoxypentyl] benzoate

[(2R,3R)-2,5-diacetyloxy-3-benzoyloxy-5-methoxypentyl] benzoate (PubChem CID 139024478) has the molecular formula C24H26O9 and a molecular weight of 458.46 g/mol. Its IUPAC name is [(2R,3R)-2,5-diacetyloxy-3-benzoyloxy-5-methoxypentyl] benzoate.

Molecular Properties

Compound Name[(2R,3R)-2,5-diacetyloxy-3-benzoyloxy-5-methoxypentyl] benzoate
PubChem CID139024478
Molecular FormulaC24H26O9
Molecular Weight458.46 g/mol
Exact Mass458.16
IUPAC Name[(2R,3R)-2,5-diacetyloxy-3-benzoyloxy-5-methoxypentyl] benzoate
SMILESCOC(C[C@@H](OC(=O)c1ccccc1)[C@@H](COC(=O)c1ccccc1)OC(C)=O)OC(C)=O
InChIInChI=1S/C24H26O9/c1-16(25)31-21(15-30-23(27)18-10-6-4-7-11-18)20(14-22(29-3)32-17(2)26)33-24(28)19-12-8-5-9-13-19/h4-13,20-22H,14-15H2,1-3H3/t20-,21-,22?/m1/s1
InChIKeyASKIJUJNDBOVEZ-JAZPPYFYSA-N
XLogP2.93
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.46
LogP ≤ 52.93
H-Bond Donors ≤ 50
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

[(2S,3S,4R)-2,5,5-triacetyloxy-3,4-dibenzoyloxypentyl] benzoate
CID 101473280
(4,5-diacetyloxy-2-methylhexyl) benzoate
CID 71055928
[(2S,3R)-2,3-dibenzoyloxy-5-hydroxypentyl] benzoate
CID 71606155
[(2S,3R)-2,3,6-tribenzoyloxy-5-oxohexyl] benzoate
CID 139094575
4,4-dimethoxybutan-2-yl benzoate
CID 10657559
[(2R,3R)-4-benzoyloxy-2,3-bis(trimethylsilyloxy)butyl] benzoate
CID 67190343
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127
[(2R,3R,4R,5R)-2,5-diacetyloxy-4-benzoyloxy-1,6-dihydroxyhexan-3-yl] benzoate
CID 102154537
[(2S)-2-benzoyloxy-3-methoxypropyl] benzoate
CID 14483657
[(2R,3S,4R,5S)-3,5,6-tribenzoyloxy-2,4-dihydroxyhexyl] benzoate
CID 162881363
[(2R,4S)-4,5-diacetyloxy-2-hydroxypentyl] benzoate
CID 20598918
(3-acetyloxy-2-benzoyloxy-3-methylbutyl) benzoate
CID 21302098

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-2,5-diacetyloxy-3-benzoyloxy-5-methoxypentyl] benzoate?
The IUPAC name of [(2R,3R)-2,5-diacetyloxy-3-benzoyloxy-5-methoxypentyl] benzoate (CID 139024478) is [(2R,3R)-2,5-diacetyloxy-3-benzoyloxy-5-methoxypentyl] benzoate.
What is the SMILES notation for [(2R,3R)-2,5-diacetyloxy-3-benzoyloxy-5-methoxypentyl] benzoate?
The canonical SMILES for [(2R,3R)-2,5-diacetyloxy-3-benzoyloxy-5-methoxypentyl] benzoate is COC(C[C@@H](OC(=O)c1ccccc1)[C@@H](COC(=O)c1ccccc1)OC(C)=O)OC(C)=O.
What is the InChIKey of [(2R,3R)-2,5-diacetyloxy-3-benzoyloxy-5-methoxypentyl] benzoate?
The InChIKey is ASKIJUJNDBOVEZ-JAZPPYFYSA-N. The full InChI is InChI=1S/C24H26O9/c1-16(25)31-21(15-30-23(27)18-10-6-4-7-11-18)20(14-22(29-3)32-17(2)26)33-24(28)19-12-8-5-9-13-19/h4-13,20-22H,14-15H2,1-3H3/t20-,21-,22?/m1/s1.
What are the key properties of [(2R,3R)-2,5-diacetyloxy-3-benzoyloxy-5-methoxypentyl] benzoate?
[(2R,3R)-2,5-diacetyloxy-3-benzoyloxy-5-methoxypentyl] benzoate has a molecular weight of 458.46 g/mol, XLogP of 2.93, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-2,5-diacetyloxy-3-benzoyloxy-5-methoxypentyl] benzoate is sourced from PubChem (CID 139024478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).