5-[(2R)-2-hydroxypropyl]-1,3-benzodioxole-2,2-dicarboxylic acid

C12H12O7 — CID 139706179

IUPAC5-[(2R)-2-hydroxypropyl]-1,3-benzodioxole-2,2-dicarboxylic acid
SMILESC[C@@H](O)Cc1ccc2c(c1)OC(C(=O)O)(C(=O)O)O2
InChIInChI=1S/C12H12O7/c1-6(13)4-7-2-3-8-9(5-7)19-12(18-8,10(14)15)11(16)17/h2-3,5-6,13H,4H2,1H3,(H,14,15)(H,16,17)/t6-/m1/s1
InChIKeyCNMIUXBDEFPXIY-ZCFIWIBFSA-N
MW268.22 g/mol
LogP0.25
Rot. Bonds4

About 5-[(2R)-2-hydroxypropyl]-1,3-benzodioxole-2,2-dicarboxylic acid

5-[(2R)-2-hydroxypropyl]-1,3-benzodioxole-2,2-dicarboxylic acid (PubChem CID 139706179) has the molecular formula C12H12O7 and a molecular weight of 268.22 g/mol. Its IUPAC name is 5-[(2R)-2-hydroxypropyl]-1,3-benzodioxole-2,2-dicarboxylic acid.

Molecular Properties

Compound Name5-[(2R)-2-hydroxypropyl]-1,3-benzodioxole-2,2-dicarboxylic acid
PubChem CID139706179
Molecular FormulaC12H12O7
Molecular Weight268.22 g/mol
Exact Mass268.06
IUPAC Name5-[(2R)-2-hydroxypropyl]-1,3-benzodioxole-2,2-dicarboxylic acid
SMILESC[C@@H](O)Cc1ccc2c(c1)OC(C(=O)O)(C(=O)O)O2
InChIInChI=1S/C12H12O7/c1-6(13)4-7-2-3-8-9(5-7)19-12(18-8,10(14)15)11(16)17/h2-3,5-6,13H,4H2,1H3,(H,14,15)(H,16,17)/t6-/m1/s1
InChIKeyCNMIUXBDEFPXIY-ZCFIWIBFSA-N
XLogP0.25
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.22
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5-(2-hydroxypropyl)-1,3-benzodioxole-2,2-dicarboxylate
CID 21192325
disodium;5-[(2R)-2-bromopropyl]-1,3-benzodioxole-2,2-dicarboxylate
CID 139706167
dimethyl 5-[(2S)-2-bromopropyl]-1,3-benzodioxole-2,2-dicarboxylate
CID 70233030
diethyl 5-[(2S)-2-bromopropyl]-1,3-benzodioxole-2,2-dicarboxylate
CID 139706166
diethyl 5-[(2R)-2-chloropropyl]-1,3-benzodioxole-2,2-dicarboxylate
CID 139706188
5-[2-[[2-[3-(difluoromethoxy)phenyl]-2-hydroxyethyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylic acid
CID 18996363
diethyl 5-(2,2-diaminoethyl)-1,3-benzodioxole-2,2-dicarboxylate
CID 163741424
CID 174064834
CID 174064834
6-(2-hydroxypropyl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 117342466
5-[(2R)-2-[(5S)-2-oxo-5-(phenoxymethyl)-1,3-oxazolidin-3-yl]propyl]-1,3-benzodioxole-2,2-dicarboxylic acid
CID 67744404
2,2-difluoro-5-(2-methylpropyl)-1,3-benzodioxole
CID 22890491
5-[(3R)-3-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]butyl]-1,3-benzodioxole-2,2-dicarboxylic acid
CID 67741515

Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-2-hydroxypropyl]-1,3-benzodioxole-2,2-dicarboxylic acid?
The IUPAC name of 5-[(2R)-2-hydroxypropyl]-1,3-benzodioxole-2,2-dicarboxylic acid (CID 139706179) is 5-[(2R)-2-hydroxypropyl]-1,3-benzodioxole-2,2-dicarboxylic acid.
What is the SMILES notation for 5-[(2R)-2-hydroxypropyl]-1,3-benzodioxole-2,2-dicarboxylic acid?
The canonical SMILES for 5-[(2R)-2-hydroxypropyl]-1,3-benzodioxole-2,2-dicarboxylic acid is C[C@@H](O)Cc1ccc2c(c1)OC(C(=O)O)(C(=O)O)O2.
What is the InChIKey of 5-[(2R)-2-hydroxypropyl]-1,3-benzodioxole-2,2-dicarboxylic acid?
The InChIKey is CNMIUXBDEFPXIY-ZCFIWIBFSA-N. The full InChI is InChI=1S/C12H12O7/c1-6(13)4-7-2-3-8-9(5-7)19-12(18-8,10(14)15)11(16)17/h2-3,5-6,13H,4H2,1H3,(H,14,15)(H,16,17)/t6-/m1/s1.
What are the key properties of 5-[(2R)-2-hydroxypropyl]-1,3-benzodioxole-2,2-dicarboxylic acid?
5-[(2R)-2-hydroxypropyl]-1,3-benzodioxole-2,2-dicarboxylic acid has a molecular weight of 268.22 g/mol, XLogP of 0.25, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-2-hydroxypropyl]-1,3-benzodioxole-2,2-dicarboxylic acid is sourced from PubChem (CID 139706179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).