[(2R,4S)-4,5-diacetyloxy-2-hydroxypentyl] benzoate

C16H20O7 — CID 20598918

IUPAC[(2R,4S)-4,5-diacetyloxy-2-hydroxypentyl] benzoate
SMILESCC(=O)OC[C@H](C[C@@H](O)COC(=O)c1ccccc1)OC(C)=O
InChIInChI=1S/C16H20O7/c1-11(17)21-10-15(23-12(2)18)8-14(19)9-22-16(20)13-6-4-3-5-7-13/h3-7,14-15,19H,8-10H2,1-2H3/t14-,15+/m1/s1
InChIKeyIPXMLYAHNFSUNX-CABCVRRESA-N
MW324.33 g/mol
LogP1.09
Rot. Bonds8

About [(2R,4S)-4,5-diacetyloxy-2-hydroxypentyl] benzoate

[(2R,4S)-4,5-diacetyloxy-2-hydroxypentyl] benzoate (PubChem CID 20598918) has the molecular formula C16H20O7 and a molecular weight of 324.33 g/mol. Its IUPAC name is [(2R,4S)-4,5-diacetyloxy-2-hydroxypentyl] benzoate.

Molecular Properties

Compound Name[(2R,4S)-4,5-diacetyloxy-2-hydroxypentyl] benzoate
PubChem CID20598918
Molecular FormulaC16H20O7
Molecular Weight324.33 g/mol
Exact Mass324.12
IUPAC Name[(2R,4S)-4,5-diacetyloxy-2-hydroxypentyl] benzoate
SMILESCC(=O)OC[C@H](C[C@@H](O)COC(=O)c1ccccc1)OC(C)=O
InChIInChI=1S/C16H20O7/c1-11(17)21-10-15(23-12(2)18)8-14(19)9-22-16(20)13-6-4-3-5-7-13/h3-7,14-15,19H,8-10H2,1-2H3/t14-,15+/m1/s1
InChIKeyIPXMLYAHNFSUNX-CABCVRRESA-N
XLogP1.09
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 51.09
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)-3-bromo-2-hydroxypropyl] benzoate
CID 102158882
[(2R)-3-bromo-2-hydroxypropyl] benzoate
CID 102180802
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CID 70990863
[(2S)-2-benzoyloxy-3-methoxypropyl] benzoate
CID 14483657
(4-benzoyloxy-2,3-dihydroxybutyl) benzoate
CID 569984
(4,5-diacetyloxy-2-methylhexyl) benzoate
CID 71055928
(2-acetyloxy-4-phenylbutyl) acetate
CID 15049204
[2-acetyloxy-3-(phenyldisulfanyl)propyl] acetate;propane
CID 91318264
[(2S,4R)-2,4-dihydroxy-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl] benzoate
CID 11484150
[(2R)-2,4-dibenzoyloxyhex-5-enyl] benzoate
CID 139697958
benzenesulfonic acid;(2,4-dihydroxy-6-methylheptyl) benzoate
CID 174781773
[(2R,3R)-2,5-diacetyloxy-3-benzoyloxy-5-methoxypentyl] benzoate
CID 139024478

Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-4,5-diacetyloxy-2-hydroxypentyl] benzoate?
The IUPAC name of [(2R,4S)-4,5-diacetyloxy-2-hydroxypentyl] benzoate (CID 20598918) is [(2R,4S)-4,5-diacetyloxy-2-hydroxypentyl] benzoate.
What is the SMILES notation for [(2R,4S)-4,5-diacetyloxy-2-hydroxypentyl] benzoate?
The canonical SMILES for [(2R,4S)-4,5-diacetyloxy-2-hydroxypentyl] benzoate is CC(=O)OC[C@H](C[C@@H](O)COC(=O)c1ccccc1)OC(C)=O.
What is the InChIKey of [(2R,4S)-4,5-diacetyloxy-2-hydroxypentyl] benzoate?
The InChIKey is IPXMLYAHNFSUNX-CABCVRRESA-N. The full InChI is InChI=1S/C16H20O7/c1-11(17)21-10-15(23-12(2)18)8-14(19)9-22-16(20)13-6-4-3-5-7-13/h3-7,14-15,19H,8-10H2,1-2H3/t14-,15+/m1/s1.
What are the key properties of [(2R,4S)-4,5-diacetyloxy-2-hydroxypentyl] benzoate?
[(2R,4S)-4,5-diacetyloxy-2-hydroxypentyl] benzoate has a molecular weight of 324.33 g/mol, XLogP of 1.09, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-4,5-diacetyloxy-2-hydroxypentyl] benzoate is sourced from PubChem (CID 20598918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).