[(2R,4R,5R)-2-acetyloxy-5-(acetyloxymethyl)-4-benzoyloxy-4-methyloxolan-3-yl] benzoate

C24H24O9 — CID 134864803

IUPAC[(2R,4R,5R)-2-acetyloxy-5-(acetyloxymethyl)-4-benzoyloxy-4-methyloxolan-3-yl] benzoate
SMILESCC(=O)OC[C@H]1O[C@H](OC(C)=O)C(OC(=O)c2ccccc2)[C@]1(C)OC(=O)c1ccccc1
InChIInChI=1S/C24H24O9/c1-15(25)29-14-19-24(3,33-22(28)18-12-8-5-9-13-18)20(23(31-19)30-16(2)26)32-21(27)17-10-6-4-7-11-17/h4-13,19-20,23H,14H2,1-3H3/t19-,20?,23+,24-/m1/s1
InChIKeyNCAHFRALXXQPQH-OQVRYUHUSA-N
MW456.45 g/mol
LogP2.68
Rot. Bonds7

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

[(2R,4R,5R)-2-acetyloxy-5-(acetyloxymethyl)-4-benzoyloxy-4-methyloxolan-3-yl] benzoate (PubChem CID 134864803) has the molecular formula C24H24O9 and a molecular weight of 456.45 g/mol. Its IUPAC name is [(2R,4R,5R)-2-acetyloxy-5-(acetyloxymethyl)-4-benzoyloxy-4-methyloxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,4R,5R)-2-acetyloxy-5-(acetyloxymethyl)-4-benzoyloxy-4-methyloxolan-3-yl] benzoate
PubChem CID134864803
Molecular FormulaC24H24O9
Molecular Weight456.45 g/mol
Exact Mass456.14
IUPAC Name[(2R,4R,5R)-2-acetyloxy-5-(acetyloxymethyl)-4-benzoyloxy-4-methyloxolan-3-yl] benzoate
SMILESCC(=O)OC[C@H]1O[C@H](OC(C)=O)C(OC(=O)c2ccccc2)[C@]1(C)OC(=O)c1ccccc1
InChIInChI=1S/C24H24O9/c1-15(25)29-14-19-24(3,33-22(28)18-12-8-5-9-13-18)20(23(31-19)30-16(2)26)32-21(27)17-10-6-4-7-11-17/h4-13,19-20,23H,14H2,1-3H3/t19-,20?,23+,24-/m1/s1
InChIKeyNCAHFRALXXQPQH-OQVRYUHUSA-N
XLogP2.68
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.45
LogP ≤ 52.68
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-3,4-dibenzoyloxy-3-ethynyloxolan-2-yl]methyl benzoate
CID 18660675
[(2R,3R,4R,5R,6S)-3-acetyloxy-4,5-dibenzoyloxy-6-methoxy-3-methyloxan-2-yl]methyl benzoate
CID 68986429
[(2R,3R,4R,5R)-5-acetyloxy-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate
CID 68584454
[(2R,3R,4R,5S)-4,5-diacetyloxy-3-methoxy-3-methyloxolan-2-yl]methyl acetate
CID 70667370
[(3S,4R,5R)-2-acetyloxy-5-(acetyloxymethyl)-4-fluoro-3-methyloxolan-3-yl] benzoate
CID 90246566
[(2S,4R,5R)-4-acetyloxy-5-(diethoxyphosphorylmethoxy)-2-(hydroxymethyl)-3-methyloxolan-3-yl] benzoate
CID 89108859
[(3R,5S)-3,4,5-tribenzoyloxy-4-methyloxolan-2-yl]methyl benzoate
CID 91324397
[(2S,3R,4S,5R,6S)-6-acetyloxy-2-(acetyloxymethyl)-4,5-dibenzoyloxyoxan-3-yl] benzoate
CID 167099181
[(1R,4S,5S)-3-acetyloxy-4-benzoyloxy-5-fluoro-2-oxabicyclo[3.1.0]hexan-6-yl] benzoate
CID 156571665
[(2R,3R,4S,5S,6R)-5,6-diacetyloxy-2-(acetyloxymethyl)-4-benzoyloxyoxan-3-yl] benzoate
CID 11237618
[(3aR,4S,6R,6aS)-6-acetyloxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate
CID 11771621
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl] benzoate
CID 70004988

Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5R)-2-acetyloxy-5-(acetyloxymethyl)-4-benzoyloxy-4-methyloxolan-3-yl] benzoate?
The IUPAC name of [(2R,4R,5R)-2-acetyloxy-5-(acetyloxymethyl)-4-benzoyloxy-4-methyloxolan-3-yl] benzoate (CID 134864803) is [(2R,4R,5R)-2-acetyloxy-5-(acetyloxymethyl)-4-benzoyloxy-4-methyloxolan-3-yl] benzoate.
What is the SMILES notation for [(2R,4R,5R)-2-acetyloxy-5-(acetyloxymethyl)-4-benzoyloxy-4-methyloxolan-3-yl] benzoate?
The canonical SMILES for [(2R,4R,5R)-2-acetyloxy-5-(acetyloxymethyl)-4-benzoyloxy-4-methyloxolan-3-yl] benzoate is CC(=O)OC[C@H]1O[C@H](OC(C)=O)C(OC(=O)c2ccccc2)[C@]1(C)OC(=O)c1ccccc1.
What is the InChIKey of [(2R,4R,5R)-2-acetyloxy-5-(acetyloxymethyl)-4-benzoyloxy-4-methyloxolan-3-yl] benzoate?
The InChIKey is NCAHFRALXXQPQH-OQVRYUHUSA-N. The full InChI is InChI=1S/C24H24O9/c1-15(25)29-14-19-24(3,33-22(28)18-12-8-5-9-13-18)20(23(31-19)30-16(2)26)32-21(27)17-10-6-4-7-11-17/h4-13,19-20,23H,14H2,1-3H3/t19-,20?,23+,24-/m1/s1.
What are the key properties of [(2R,4R,5R)-2-acetyloxy-5-(acetyloxymethyl)-4-benzoyloxy-4-methyloxolan-3-yl] benzoate?
[(2R,4R,5R)-2-acetyloxy-5-(acetyloxymethyl)-4-benzoyloxy-4-methyloxolan-3-yl] benzoate has a molecular weight of 456.45 g/mol, XLogP of 2.68, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,5R)-2-acetyloxy-5-(acetyloxymethyl)-4-benzoyloxy-4-methyloxolan-3-yl] benzoate is sourced from PubChem (CID 134864803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).