[(2R,4S)-5-acetyloxy-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate

C22H22O7 — CID 159107500

IUPAC[(2R,4S)-5-acetyloxy-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate
SMILESCC[C@H]1OC(OC(C)=O)[C@@H](OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
InChIInChI=1S/C22H22O7/c1-3-17-18(28-20(24)15-10-6-4-7-11-15)19(22(27-17)26-14(2)23)29-21(25)16-12-8-5-9-13-16/h4-13,17-19,22H,3H2,1-2H3/t17-,18?,19+,22?/m1/s1
InChIKeyQQLKKGAVWJYBBH-QJLFFNEXSA-N
MW398.41 g/mol
LogP3.14
Rot. Bonds6

About [(2R,4S)-5-acetyloxy-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate

[(2R,4S)-5-acetyloxy-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate (PubChem CID 159107500) has the molecular formula C22H22O7 and a molecular weight of 398.41 g/mol. Its IUPAC name is [(2R,4S)-5-acetyloxy-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,4S)-5-acetyloxy-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate
PubChem CID159107500
Molecular FormulaC22H22O7
Molecular Weight398.41 g/mol
Exact Mass398.14
IUPAC Name[(2R,4S)-5-acetyloxy-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate
SMILESCC[C@H]1OC(OC(C)=O)[C@@H](OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
InChIInChI=1S/C22H22O7/c1-3-17-18(28-20(24)15-10-6-4-7-11-15)19(22(27-17)26-14(2)23)29-21(25)16-12-8-5-9-13-16/h4-13,17-19,22H,3H2,1-2H3/t17-,18?,19+,22?/m1/s1
InChIKeyQQLKKGAVWJYBBH-QJLFFNEXSA-N
XLogP3.14
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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
[(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
[(2S,3R,4S,5R,6S)-6-acetyloxy-2-(acetyloxymethyl)-4,5-dibenzoyloxyoxan-3-yl] benzoate
CID 167099181
[(2R,3R,4S,5S,6R)-5,6-diacetyloxy-2-(acetyloxymethyl)-4-benzoyloxyoxan-3-yl] benzoate
CID 11237618
[(2S)-4,5-diacetyloxy-2-benzoyloxyoxolan-3-yl] benzoate
CID 58625785
[5-acetyloxy-4-benzoyloxy-2-(2-diethoxyphosphorylethyl)oxolan-3-yl] benzoate
CID 72656880
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl] benzoate
CID 70004988
[(2R,4S,5R)-5-benzoyloxy-2-ethyl-4-(trifluoromethylsulfonyloxy)oxolan-3-yl] benzoate
CID 88548426
(6-acetyloxy-3-amino-4,5-dibenzoyloxyoxan-2-yl)methyl benzoate
CID 163702613
[(2S,4S,5S)-2-benzoyloxy-6-ethyl-4,5-dimethyloxan-3-yl] benzoate
CID 121355233

Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-5-acetyloxy-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate?
The IUPAC name of [(2R,4S)-5-acetyloxy-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate (CID 159107500) is [(2R,4S)-5-acetyloxy-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate.
What is the SMILES notation for [(2R,4S)-5-acetyloxy-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate?
The canonical SMILES for [(2R,4S)-5-acetyloxy-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate is CC[C@H]1OC(OC(C)=O)[C@@H](OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,4S)-5-acetyloxy-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate?
The InChIKey is QQLKKGAVWJYBBH-QJLFFNEXSA-N. The full InChI is InChI=1S/C22H22O7/c1-3-17-18(28-20(24)15-10-6-4-7-11-15)19(22(27-17)26-14(2)23)29-21(25)16-12-8-5-9-13-16/h4-13,17-19,22H,3H2,1-2H3/t17-,18?,19+,22?/m1/s1.
What are the key properties of [(2R,4S)-5-acetyloxy-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate?
[(2R,4S)-5-acetyloxy-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate has a molecular weight of 398.41 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-5-acetyloxy-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate is sourced from PubChem (CID 159107500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).