2-[(2R,4R)-2-(benzoyloxymethyl)-1,3-dioxolan-4-yl]acetic acid

C13H14O6 — CID 67215314

IUPAC2-[(2R,4R)-2-(benzoyloxymethyl)-1,3-dioxolan-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1CO[C@@H](COC(=O)c2ccccc2)O1
InChIInChI=1S/C13H14O6/c14-11(15)6-10-7-17-12(19-10)8-18-13(16)9-4-2-1-3-5-9/h1-5,10,12H,6-8H2,(H,14,15)/t10-,12-/m1/s1
InChIKeyZNPRGDGBZAXBJI-ZYHUDNBSSA-N
MW266.25 g/mol
LogP1.06
Rot. Bonds5

About 2-[(2R,4R)-2-(benzoyloxymethyl)-1,3-dioxolan-4-yl]acetic acid

2-[(2R,4R)-2-(benzoyloxymethyl)-1,3-dioxolan-4-yl]acetic acid (PubChem CID 67215314) has the molecular formula C13H14O6 and a molecular weight of 266.25 g/mol. Its IUPAC name is 2-[(2R,4R)-2-(benzoyloxymethyl)-1,3-dioxolan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,4R)-2-(benzoyloxymethyl)-1,3-dioxolan-4-yl]acetic acid
PubChem CID67215314
Molecular FormulaC13H14O6
Molecular Weight266.25 g/mol
Exact Mass266.08
IUPAC Name2-[(2R,4R)-2-(benzoyloxymethyl)-1,3-dioxolan-4-yl]acetic acid
SMILESO=C(O)C[C@@H]1CO[C@@H](COC(=O)c2ccccc2)O1
InChIInChI=1S/C13H14O6/c14-11(15)6-10-7-17-12(19-10)8-18-13(16)9-4-2-1-3-5-9/h1-5,10,12H,6-8H2,(H,14,15)/t10-,12-/m1/s1
InChIKeyZNPRGDGBZAXBJI-ZYHUDNBSSA-N
XLogP1.06
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

CID 22960900
CID 22960900
[(2R,5S)-5-(benzoyloxymethyl)-1,4-dioxan-2-yl]methyl benzoate
CID 1040756
(4-butan-2-yl-1,3-dioxolan-2-yl)methyl benzoate;(4-ethyl-1,3-dioxolan-2-yl)methyl benzoate
CID 91069954
2-[2-[(4-methylphenyl)methyl]-1,3-dioxolan-4-yl]acetic acid
CID 117169666
2-(oxiran-2-ylmethoxy)ethyl benzoate
CID 13013250
[3-(benzoyloxymethyl)oxiran-2-yl]methyl benzoate
CID 85086924
oxiran-2-ylmethyl benzenecarboperoxoate
CID 154251538
[(1R,3S,4R,6R)-6-(benzoyloxymethyl)-2,5-dioxabicyclo[2.2.0]hexan-3-yl]methyl benzoate
CID 124525264
morpholin-2-ylmethyl benzoate;hydrochloride
CID 19777235
[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]methyl benzoate
CID 131847754
[(1S,2R,4R)-5-oxabicyclo[2.1.0]pentan-2-yl]methyl benzoate
CID 14796869
[(2S,3R,4R,5R)-3,4,5-tribenzoyloxyoxolan-2-yl]methyl benzoate
CID 124525731

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4R)-2-(benzoyloxymethyl)-1,3-dioxolan-4-yl]acetic acid?
The IUPAC name of 2-[(2R,4R)-2-(benzoyloxymethyl)-1,3-dioxolan-4-yl]acetic acid (CID 67215314) is 2-[(2R,4R)-2-(benzoyloxymethyl)-1,3-dioxolan-4-yl]acetic acid.
What is the SMILES notation for 2-[(2R,4R)-2-(benzoyloxymethyl)-1,3-dioxolan-4-yl]acetic acid?
The canonical SMILES for 2-[(2R,4R)-2-(benzoyloxymethyl)-1,3-dioxolan-4-yl]acetic acid is O=C(O)C[C@@H]1CO[C@@H](COC(=O)c2ccccc2)O1.
What is the InChIKey of 2-[(2R,4R)-2-(benzoyloxymethyl)-1,3-dioxolan-4-yl]acetic acid?
The InChIKey is ZNPRGDGBZAXBJI-ZYHUDNBSSA-N. The full InChI is InChI=1S/C13H14O6/c14-11(15)6-10-7-17-12(19-10)8-18-13(16)9-4-2-1-3-5-9/h1-5,10,12H,6-8H2,(H,14,15)/t10-,12-/m1/s1.
What are the key properties of 2-[(2R,4R)-2-(benzoyloxymethyl)-1,3-dioxolan-4-yl]acetic acid?
2-[(2R,4R)-2-(benzoyloxymethyl)-1,3-dioxolan-4-yl]acetic acid has a molecular weight of 266.25 g/mol, XLogP of 1.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4R)-2-(benzoyloxymethyl)-1,3-dioxolan-4-yl]acetic acid is sourced from PubChem (CID 67215314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).