(2R,4R)-2-methyl-2-(phenylmethoxymethyl)-1,3-dioxolane-4-carboxylic acid

C13H16O5 — CID 11970175

IUPAC(2R,4R)-2-methyl-2-(phenylmethoxymethyl)-1,3-dioxolane-4-carboxylic acid
SMILESC[C@@]1(COCc2ccccc2)OC[C@H](C(=O)O)O1
InChIInChI=1S/C13H16O5/c1-13(17-8-11(18-13)12(14)15)9-16-7-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,14,15)/t11-,13-/m1/s1
InChIKeyATBWATNEHKYOLS-DGCLKSJQSA-N
MW252.27 g/mol
LogP1.42
Rot. Bonds5

About (2R,4R)-2-methyl-2-(phenylmethoxymethyl)-1,3-dioxolane-4-carboxylic acid

(2R,4R)-2-methyl-2-(phenylmethoxymethyl)-1,3-dioxolane-4-carboxylic acid (PubChem CID 11970175) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is (2R,4R)-2-methyl-2-(phenylmethoxymethyl)-1,3-dioxolane-4-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-2-methyl-2-(phenylmethoxymethyl)-1,3-dioxolane-4-carboxylic acid
PubChem CID11970175
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name(2R,4R)-2-methyl-2-(phenylmethoxymethyl)-1,3-dioxolane-4-carboxylic acid
SMILESC[C@@]1(COCc2ccccc2)OC[C@H](C(=O)O)O1
InChIInChI=1S/C13H16O5/c1-13(17-8-11(18-13)12(14)15)9-16-7-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,14,15)/t11-,13-/m1/s1
InChIKeyATBWATNEHKYOLS-DGCLKSJQSA-N
XLogP1.42
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 123841413
CID 123841413
[(2S,3R)-3-methyl-3-(phenylmethoxymethyl)oxiran-2-yl]methanol
CID 121000774
2-methyl-2-(phenylmethoxymethyl)oxirane
CID 4613554
(4S,5R)-5-methyl-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-one
CID 153175222
acetic acid;phenylmethoxymethylbenzene
CID 175214238
benzyl (4R)-2,2-dimethyl-4-(phenylmethoxymethyl)-1,3-oxazolidine-3-carboxylate
CID 11002753
(4R)-2-(phenylmethoxymethyl)-1,3-dioxolane-4-carboxylic acid
CID 177185442
(4S)-4-methyl-4-(phenylmethoxymethyl)oxolan-2-ol
CID 15450619
(2R,3R,4S,5R)-5-methyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 140986765
2,2-bis(phenylmethoxymethyl)-1,3-dioxane
CID 59792450
benzyl 4-(hydroxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 14633851
benzyl 2-(2,3,3-trimethyloxiran-2-yl)acetate
CID 170244870

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-methyl-2-(phenylmethoxymethyl)-1,3-dioxolane-4-carboxylic acid?
The IUPAC name of (2R,4R)-2-methyl-2-(phenylmethoxymethyl)-1,3-dioxolane-4-carboxylic acid (CID 11970175) is (2R,4R)-2-methyl-2-(phenylmethoxymethyl)-1,3-dioxolane-4-carboxylic acid.
What is the SMILES notation for (2R,4R)-2-methyl-2-(phenylmethoxymethyl)-1,3-dioxolane-4-carboxylic acid?
The canonical SMILES for (2R,4R)-2-methyl-2-(phenylmethoxymethyl)-1,3-dioxolane-4-carboxylic acid is C[C@@]1(COCc2ccccc2)OC[C@H](C(=O)O)O1.
What is the InChIKey of (2R,4R)-2-methyl-2-(phenylmethoxymethyl)-1,3-dioxolane-4-carboxylic acid?
The InChIKey is ATBWATNEHKYOLS-DGCLKSJQSA-N. The full InChI is InChI=1S/C13H16O5/c1-13(17-8-11(18-13)12(14)15)9-16-7-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,14,15)/t11-,13-/m1/s1.
What are the key properties of (2R,4R)-2-methyl-2-(phenylmethoxymethyl)-1,3-dioxolane-4-carboxylic acid?
(2R,4R)-2-methyl-2-(phenylmethoxymethyl)-1,3-dioxolane-4-carboxylic acid has a molecular weight of 252.27 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2-methyl-2-(phenylmethoxymethyl)-1,3-dioxolane-4-carboxylic acid is sourced from PubChem (CID 11970175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).