(4R,5S)-5-(2-chlorophenyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid

C12H13ClO4 — CID 122638275

IUPAC(4R,5S)-5-(2-chlorophenyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
SMILESCC1(C)O[C@@H](C(=O)O)[C@H](c2ccccc2Cl)O1
InChIInChI=1S/C12H13ClO4/c1-12(2)16-9(10(17-12)11(14)15)7-5-3-4-6-8(7)13/h3-6,9-10H,1-2H3,(H,14,15)/t9-,10+/m0/s1
InChIKeyUJUPWGLGIULAPW-VHSXEESVSA-N
MW256.69 g/mol
LogP2.62
Rot. Bonds2

About (4R,5S)-5-(2-chlorophenyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid

(4R,5S)-5-(2-chlorophenyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid (PubChem CID 122638275) has the molecular formula C12H13ClO4 and a molecular weight of 256.69 g/mol. Its IUPAC name is (4R,5S)-5-(2-chlorophenyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid.

Molecular Properties

Compound Name(4R,5S)-5-(2-chlorophenyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
PubChem CID122638275
Molecular FormulaC12H13ClO4
Molecular Weight256.69 g/mol
Exact Mass256.05
IUPAC Name(4R,5S)-5-(2-chlorophenyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
SMILESCC1(C)O[C@@H](C(=O)O)[C@H](c2ccccc2Cl)O1
InChIInChI=1S/C12H13ClO4/c1-12(2)16-9(10(17-12)11(14)15)7-5-3-4-6-8(7)13/h3-6,9-10H,1-2H3,(H,14,15)/t9-,10+/m0/s1
InChIKeyUJUPWGLGIULAPW-VHSXEESVSA-N
XLogP2.62
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (4R)-5-(2-chlorophenyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 175424082
(4S,5S)-4-(2-chlorophenyl)-2,2,5-trimethyl-1,3-dioxolane
CID 118141605
methyl (2R,3S)-2-(2-chlorophenyl)-1,4-dioxaspiro[4.5]decane-3-carboxylate
CID 118151803
[(4S,5S)-5-(2-chlorophenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl sulfamate
CID 91810302
(4S,5S)-4-(2-chlorophenyl)-2,2-dimethyl-5-(sulfinamoyloxymethyl)-1,3-dioxolane
CID 129085548
(4R,5R)-5-(benzoylcarbamoyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
CID 25018901
[(4R,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]-phenylmethanone
CID 12023939
4-acetyl-5-(2-chlorophenyl)oxolane-2,3-dione
CID 3397352
4-(2-chlorophenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 82621815
3-(2,3-dichlorophenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 82368625
4-(2-chlorophenyl)cyclohexane-1-carboxylic acid
CID 18597617
[5-(2,4-dichlorophenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 123972056

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-(2-chlorophenyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid?
The IUPAC name of (4R,5S)-5-(2-chlorophenyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid (CID 122638275) is (4R,5S)-5-(2-chlorophenyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid.
What is the SMILES notation for (4R,5S)-5-(2-chlorophenyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid?
The canonical SMILES for (4R,5S)-5-(2-chlorophenyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid is CC1(C)O[C@@H](C(=O)O)[C@H](c2ccccc2Cl)O1.
What is the InChIKey of (4R,5S)-5-(2-chlorophenyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid?
The InChIKey is UJUPWGLGIULAPW-VHSXEESVSA-N. The full InChI is InChI=1S/C12H13ClO4/c1-12(2)16-9(10(17-12)11(14)15)7-5-3-4-6-8(7)13/h3-6,9-10H,1-2H3,(H,14,15)/t9-,10+/m0/s1.
What are the key properties of (4R,5S)-5-(2-chlorophenyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid?
(4R,5S)-5-(2-chlorophenyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid has a molecular weight of 256.69 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-5-(2-chlorophenyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid is sourced from PubChem (CID 122638275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).