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

C12H14O5 — CID 177185442

IUPAC(4R)-2-(phenylmethoxymethyl)-1,3-dioxolane-4-carboxylic acid
SMILESO=C(O)[C@H]1COC(COCc2ccccc2)O1
InChIInChI=1S/C12H14O5/c13-12(14)10-7-16-11(17-10)8-15-6-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,13,14)/t10-,11?/m1/s1
InChIKeyPMNXFGFKUAEZES-NFJWQWPMSA-N
MW238.24 g/mol
LogP1.03
Rot. Bonds5

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

(4R)-2-(phenylmethoxymethyl)-1,3-dioxolane-4-carboxylic acid (PubChem CID 177185442) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is (4R)-2-(phenylmethoxymethyl)-1,3-dioxolane-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-2-(phenylmethoxymethyl)-1,3-dioxolane-4-carboxylic acid
PubChem CID177185442
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name(4R)-2-(phenylmethoxymethyl)-1,3-dioxolane-4-carboxylic acid
SMILESO=C(O)[C@H]1COC(COCc2ccccc2)O1
InChIInChI=1S/C12H14O5/c13-12(14)10-7-16-11(17-10)8-15-6-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,13,14)/t10-,11?/m1/s1
InChIKeyPMNXFGFKUAEZES-NFJWQWPMSA-N
XLogP1.03
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4R)-4-iodo-2-(phenylmethoxymethyl)-1,3-dioxolane
CID 11034542
(2R,4S,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane-2-carboxylic acid
CID 11382284
trans-(1R,2S)-2-(phenylmethoxymethyl)cyclopropane-1-carboxylic acid
CID 86340040
(2R,4R)-2-(2-bromoethyl)-4-(phenylmethoxymethyl)-1,3-dioxolane
CID 70623575
N-[2-oxo-1-[(2S,4S)-2-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]pyrimidin-4-yl]acetamide
CID 11002465
(2S,4R)-2-(hydroxymethyl)-1,3-dioxolane-4-carboxylic acid
CID 177185447
(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylic acid
CID 102396248
[(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]carbamic acid
CID 166681867
[(3R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]carbamic acid
CID 166681876
2-bromo-1-[5-(phenylmethoxymethyl)oxolan-2-yl]ethanone
CID 155043251
1-phenyl-2-[(2S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]ethanone
CID 164669346
[(2R,6S)-6-(phenylmethoxymethyl)-1,4-dioxan-2-yl]methyl acetate
CID 93493280

Frequently Asked Questions

What is the IUPAC name of (4R)-2-(phenylmethoxymethyl)-1,3-dioxolane-4-carboxylic acid?
The IUPAC name of (4R)-2-(phenylmethoxymethyl)-1,3-dioxolane-4-carboxylic acid (CID 177185442) is (4R)-2-(phenylmethoxymethyl)-1,3-dioxolane-4-carboxylic acid.
What is the SMILES notation for (4R)-2-(phenylmethoxymethyl)-1,3-dioxolane-4-carboxylic acid?
The canonical SMILES for (4R)-2-(phenylmethoxymethyl)-1,3-dioxolane-4-carboxylic acid is O=C(O)[C@H]1COC(COCc2ccccc2)O1.
What is the InChIKey of (4R)-2-(phenylmethoxymethyl)-1,3-dioxolane-4-carboxylic acid?
The InChIKey is PMNXFGFKUAEZES-NFJWQWPMSA-N. The full InChI is InChI=1S/C12H14O5/c13-12(14)10-7-16-11(17-10)8-15-6-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,13,14)/t10-,11?/m1/s1.
What are the key properties of (4R)-2-(phenylmethoxymethyl)-1,3-dioxolane-4-carboxylic acid?
(4R)-2-(phenylmethoxymethyl)-1,3-dioxolane-4-carboxylic acid has a molecular weight of 238.24 g/mol, XLogP of 1.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-(phenylmethoxymethyl)-1,3-dioxolane-4-carboxylic acid is sourced from PubChem (CID 177185442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).