[(2S)-4,5-diacetyloxy-2-benzoyloxyoxolan-3-yl] benzoate

C22H20O9 — CID 58625785

IUPAC[(2S)-4,5-diacetyloxy-2-benzoyloxyoxolan-3-yl] benzoate
SMILESCC(=O)OC1O[C@@H](OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(C)=O
InChIInChI=1S/C22H20O9/c1-13(23)27-17-18(29-19(25)15-9-5-3-6-10-15)22(31-21(17)28-14(2)24)30-20(26)16-11-7-4-8-12-16/h3-12,17-18,21-22H,1-2H3/t17?,18?,21?,22-/m1/s1
InChIKeyNTVFZJBTFFSTOP-HGNWCAPWSA-N
MW428.39 g/mol
LogP2.25
Rot. Bonds6

About [(2S)-4,5-diacetyloxy-2-benzoyloxyoxolan-3-yl] benzoate

[(2S)-4,5-diacetyloxy-2-benzoyloxyoxolan-3-yl] benzoate (PubChem CID 58625785) has the molecular formula C22H20O9 and a molecular weight of 428.39 g/mol. Its IUPAC name is [(2S)-4,5-diacetyloxy-2-benzoyloxyoxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2S)-4,5-diacetyloxy-2-benzoyloxyoxolan-3-yl] benzoate
PubChem CID58625785
Molecular FormulaC22H20O9
Molecular Weight428.39 g/mol
Exact Mass428.11
IUPAC Name[(2S)-4,5-diacetyloxy-2-benzoyloxyoxolan-3-yl] benzoate
SMILESCC(=O)OC1O[C@@H](OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(C)=O
InChIInChI=1S/C22H20O9/c1-13(23)27-17-18(29-19(25)15-9-5-3-6-10-15)22(31-21(17)28-14(2)24)30-20(26)16-11-7-4-8-12-16/h3-12,17-18,21-22H,1-2H3/t17?,18?,21?,22-/m1/s1
InChIKeyNTVFZJBTFFSTOP-HGNWCAPWSA-N
XLogP2.25
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.39
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R)-5-acetyloxy-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate
CID 170041809
[(2R,4S)-5-acetyloxy-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate
CID 159107500
[(2R,3R,4S,5S,6R)-5,6-diacetyloxy-2-(acetyloxymethyl)-4-benzoyloxyoxan-3-yl] benzoate
CID 11237618
[(2S,3S,4R,5R)-5-acetyloxy-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 44629946
[(2R,4S,5S)-5-acetyloxy-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 2783912
[(2R,3R,4R,5S)-5-acetyloxy-3,4-dibenzoyloxy(513C)oxolan-2-yl]methyl benzoate
CID 165412453
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl] benzoate
CID 70004988
(4,5,6-tribenzoyloxy-2-methyloxan-3-yl) benzoate
CID 4091950
[(2S,3R,4S,5R,6S)-6-acetyloxy-2-(acetyloxymethyl)-4,5-dibenzoyloxyoxan-3-yl] benzoate
CID 167099181
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] benzoate
CID 12900809
[(2R,3S,4R,5R)-2,5-dibenzoyloxy-4-hydroxyoxolan-3-yl] benzoate
CID 102284736
[(2R,3R,4S,6R)-2-acetyloxy-3-benzoyloxy-6-methyloxan-4-yl] benzoate
CID 67552808

Frequently Asked Questions

What is the IUPAC name of [(2S)-4,5-diacetyloxy-2-benzoyloxyoxolan-3-yl] benzoate?
The IUPAC name of [(2S)-4,5-diacetyloxy-2-benzoyloxyoxolan-3-yl] benzoate (CID 58625785) is [(2S)-4,5-diacetyloxy-2-benzoyloxyoxolan-3-yl] benzoate.
What is the SMILES notation for [(2S)-4,5-diacetyloxy-2-benzoyloxyoxolan-3-yl] benzoate?
The canonical SMILES for [(2S)-4,5-diacetyloxy-2-benzoyloxyoxolan-3-yl] benzoate is CC(=O)OC1O[C@@H](OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(C)=O.
What is the InChIKey of [(2S)-4,5-diacetyloxy-2-benzoyloxyoxolan-3-yl] benzoate?
The InChIKey is NTVFZJBTFFSTOP-HGNWCAPWSA-N. The full InChI is InChI=1S/C22H20O9/c1-13(23)27-17-18(29-19(25)15-9-5-3-6-10-15)22(31-21(17)28-14(2)24)30-20(26)16-11-7-4-8-12-16/h3-12,17-18,21-22H,1-2H3/t17?,18?,21?,22-/m1/s1.
What are the key properties of [(2S)-4,5-diacetyloxy-2-benzoyloxyoxolan-3-yl] benzoate?
[(2S)-4,5-diacetyloxy-2-benzoyloxyoxolan-3-yl] benzoate has a molecular weight of 428.39 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4,5-diacetyloxy-2-benzoyloxyoxolan-3-yl] benzoate is sourced from PubChem (CID 58625785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).