2-[5-oxo-4-(2-oxo-2-phenylmethoxyethyl)-1,3-dioxolan-4-yl]acetic acid

C14H14O7 — CID 3065842

IUPAC2-[5-oxo-4-(2-oxo-2-phenylmethoxyethyl)-1,3-dioxolan-4-yl]acetic acid
SMILESO=C(O)CC1(CC(=O)OCc2ccccc2)OCOC1=O
InChIInChI=1S/C14H14O7/c15-11(16)6-14(13(18)20-9-21-14)7-12(17)19-8-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,15,16)
InChIKeyPOUJCYXGUCIQJP-UHFFFAOYSA-N
MW294.26 g/mol
LogP0.86
Rot. Bonds6

About 2-[5-oxo-4-(2-oxo-2-phenylmethoxyethyl)-1,3-dioxolan-4-yl]acetic acid

2-[5-oxo-4-(2-oxo-2-phenylmethoxyethyl)-1,3-dioxolan-4-yl]acetic acid (PubChem CID 3065842) has the molecular formula C14H14O7 and a molecular weight of 294.26 g/mol. Its IUPAC name is 2-[5-oxo-4-(2-oxo-2-phenylmethoxyethyl)-1,3-dioxolan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[5-oxo-4-(2-oxo-2-phenylmethoxyethyl)-1,3-dioxolan-4-yl]acetic acid
PubChem CID3065842
Molecular FormulaC14H14O7
Molecular Weight294.26 g/mol
Exact Mass294.07
IUPAC Name2-[5-oxo-4-(2-oxo-2-phenylmethoxyethyl)-1,3-dioxolan-4-yl]acetic acid
SMILESO=C(O)CC1(CC(=O)OCc2ccccc2)OCOC1=O
InChIInChI=1S/C14H14O7/c15-11(16)6-14(13(18)20-9-21-14)7-12(17)19-8-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,15,16)
InChIKeyPOUJCYXGUCIQJP-UHFFFAOYSA-N
XLogP0.86
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Tribenzyl citrate
CID 220016
Diethyl 2-phenyl-1,3-dioxolane-4,5-dicarboxylate
CID 496418
Dimethyl (4R,5R)-2-phenyl-1,3-dioxolane-4,5-dicarboxylate
CID 719737
1,6-Anhydro-4-O-benzyl-3-deoxy-beta-D-erythro-hexopyranos-2-ulose
CID 67930744
methyl (1S,3S,6R,8S)-3-phenyl-2,4,7-trioxabicyclo[4.2.0]octane-8-carboxylate
CID 11311250
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(1-phenylethoxy)oxane-2-carboxylic acid
CID 54040250
benzyl alpha-D-glucopyranuronate
CID 97302335
(2S,4R)-2-(benzyloxymethyl)-2-methyl-1,3-dioxolane-4-carboxylic acid
CID 489505
(2R,4S)-2-(benzyloxymethyl)-2-methyl-1,3-dioxolane-4-carboxylic acid
CID 489506
2-Oxo-4-(phenylmethoxymethyl)pentanedioic acid
CID 44568197
Disodium;2-hydroxy-2-(2-oxo-2-phenylmethoxyethyl)butanedioate
CID 160265143
2-Phenyl-2-propyl glucuronide
CID 194731

Frequently Asked Questions

What is the IUPAC name of 2-[5-oxo-4-(2-oxo-2-phenylmethoxyethyl)-1,3-dioxolan-4-yl]acetic acid?
The IUPAC name of 2-[5-oxo-4-(2-oxo-2-phenylmethoxyethyl)-1,3-dioxolan-4-yl]acetic acid (CID 3065842) is 2-[5-oxo-4-(2-oxo-2-phenylmethoxyethyl)-1,3-dioxolan-4-yl]acetic acid.
What is the SMILES notation for 2-[5-oxo-4-(2-oxo-2-phenylmethoxyethyl)-1,3-dioxolan-4-yl]acetic acid?
The canonical SMILES for 2-[5-oxo-4-(2-oxo-2-phenylmethoxyethyl)-1,3-dioxolan-4-yl]acetic acid is O=C(O)CC1(CC(=O)OCc2ccccc2)OCOC1=O.
What is the InChIKey of 2-[5-oxo-4-(2-oxo-2-phenylmethoxyethyl)-1,3-dioxolan-4-yl]acetic acid?
The InChIKey is POUJCYXGUCIQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O7/c15-11(16)6-14(13(18)20-9-21-14)7-12(17)19-8-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,15,16).
What are the key properties of 2-[5-oxo-4-(2-oxo-2-phenylmethoxyethyl)-1,3-dioxolan-4-yl]acetic acid?
2-[5-oxo-4-(2-oxo-2-phenylmethoxyethyl)-1,3-dioxolan-4-yl]acetic acid has a molecular weight of 294.26 g/mol, XLogP of 0.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-oxo-4-(2-oxo-2-phenylmethoxyethyl)-1,3-dioxolan-4-yl]acetic acid is sourced from PubChem (CID 3065842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).