[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl] benzoate

C18H20O9 — CID 70004988

IUPAC[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl] benzoate
SMILESCC(=O)OC[C@H]1O[C@H](OC(=O)c2ccccc2)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C18H20O9/c1-10(19)23-9-14-15(24-11(2)20)16(25-12(3)21)18(26-14)27-17(22)13-7-5-4-6-8-13/h4-8,14-16,18H,9H2,1-3H3/t14-,15+,16-,18-/m1/s1
InChIKeyOKBDSNUMGBVAFI-KYHPRHEASA-N
MW380.35 g/mol
LogP0.99
Rot. Bonds6

About [(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl] benzoate

[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl] benzoate (PubChem CID 70004988) has the molecular formula C18H20O9 and a molecular weight of 380.35 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl] benzoate
PubChem CID70004988
Molecular FormulaC18H20O9
Molecular Weight380.35 g/mol
Exact Mass380.11
IUPAC Name[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl] benzoate
SMILESCC(=O)OC[C@H]1O[C@H](OC(=O)c2ccccc2)[C@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C18H20O9/c1-10(19)23-9-14-15(24-11(2)20)16(25-12(3)21)18(26-14)27-17(22)13-7-5-4-6-8-13/h4-8,14-16,18H,9H2,1-3H3/t14-,15+,16-,18-/m1/s1
InChIKeyOKBDSNUMGBVAFI-KYHPRHEASA-N
XLogP0.99
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.35
LogP ≤ 50.99
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

[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] benzoate
CID 12900809
[(2R,3R,4S,5S,6R)-5,6-diacetyloxy-2-(acetyloxymethyl)-4-benzoyloxyoxan-3-yl] benzoate
CID 11237618
[(2S,3R,4S,5R,6S)-6-acetyloxy-2-(acetyloxymethyl)-4,5-dibenzoyloxyoxan-3-yl] benzoate
CID 167099181
[(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,4R,5S,6S)-4,5-dibenzoyloxy-2-methyl-6-[(3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-3-yl] benzoate
CID 71752681
[(2R,3S,4R,5S,6S)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] benzoate
CID 40837388
(3,4,5-tribenzoyloxyoxolan-2-yl)methyl benzoate
CID 11979358
[(2S,3R,4R,5R)-3,4,5-tribenzoyloxyoxolan-2-yl]methyl benzoate
CID 124525731
[(2S,3R,4R,5S)-3,4-dibenzoyloxy-5-[[(2R,3S,4R,5R,6R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxolan-2-yl]methyl benzoate
CID 99664232
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 4-methoxybenzoate
CID 122219984

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl] benzoate?
The IUPAC name of [(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl] benzoate (CID 70004988) is [(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl] benzoate.
What is the SMILES notation for [(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl] benzoate?
The canonical SMILES for [(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl] benzoate is CC(=O)OC[C@H]1O[C@H](OC(=O)c2ccccc2)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl] benzoate?
The InChIKey is OKBDSNUMGBVAFI-KYHPRHEASA-N. The full InChI is InChI=1S/C18H20O9/c1-10(19)23-9-14-15(24-11(2)20)16(25-12(3)21)18(26-14)27-17(22)13-7-5-4-6-8-13/h4-8,14-16,18H,9H2,1-3H3/t14-,15+,16-,18-/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl] benzoate?
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl] benzoate has a molecular weight of 380.35 g/mol, XLogP of 0.99, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl] benzoate is sourced from PubChem (CID 70004988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).