5-(2-hydroxypropyl)-1,3-benzodioxole-2,2-dicarboxylate

C12H10O7-2 — CID 21192325

IUPAC5-(2-hydroxypropyl)-1,3-benzodioxole-2,2-dicarboxylate
SMILESCC(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)/p-2
InChIKeyCNMIUXBDEFPXIY-UHFFFAOYSA-L
MW266.20 g/mol
LogP-2.42
Rot. Bonds4

About 5-(2-hydroxypropyl)-1,3-benzodioxole-2,2-dicarboxylate

5-(2-hydroxypropyl)-1,3-benzodioxole-2,2-dicarboxylate (PubChem CID 21192325) has the molecular formula C12H10O7-2 and a molecular weight of 266.20 g/mol. Its IUPAC name is 5-(2-hydroxypropyl)-1,3-benzodioxole-2,2-dicarboxylate.

Molecular Properties

Compound Name5-(2-hydroxypropyl)-1,3-benzodioxole-2,2-dicarboxylate
PubChem CID21192325
Molecular FormulaC12H10O7-2
Molecular Weight266.20 g/mol
Exact Mass266.04
IUPAC Name5-(2-hydroxypropyl)-1,3-benzodioxole-2,2-dicarboxylate
SMILESCC(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)/p-2
InChIKeyCNMIUXBDEFPXIY-UHFFFAOYSA-L
XLogP-2.42
TPSA118.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.20
LogP ≤ 5-2.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[(2R)-2-hydroxypropyl]-1,3-benzodioxole-2,2-dicarboxylic acid
CID 139706179
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
disodium;5-[(2R)-2-[[(2R)-3-(3-chlorophenoxy)-2-hydroxypropyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate
CID 15340705
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
diethyl 5-(2,2-diaminoethyl)-1,3-benzodioxole-2,2-dicarboxylate
CID 163741424
6-(2-hydroxypropyl)-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 117342466
2,2-difluoro-5-(2-methylpropyl)-1,3-benzodioxole
CID 22890491
CID 174064834
CID 174064834
6-(2-hydroxypropyl)-4-oxochromene-2-carboxylate
CID 90469973
(2R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)propan-2-amine
CID 133082521

Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxypropyl)-1,3-benzodioxole-2,2-dicarboxylate?
The IUPAC name of 5-(2-hydroxypropyl)-1,3-benzodioxole-2,2-dicarboxylate (CID 21192325) is 5-(2-hydroxypropyl)-1,3-benzodioxole-2,2-dicarboxylate.
What is the SMILES notation for 5-(2-hydroxypropyl)-1,3-benzodioxole-2,2-dicarboxylate?
The canonical SMILES for 5-(2-hydroxypropyl)-1,3-benzodioxole-2,2-dicarboxylate is CC(O)Cc1ccc2c(c1)OC(C(=O)[O-])(C(=O)[O-])O2.
What is the InChIKey of 5-(2-hydroxypropyl)-1,3-benzodioxole-2,2-dicarboxylate?
The InChIKey is CNMIUXBDEFPXIY-UHFFFAOYSA-L. 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)/p-2.
What are the key properties of 5-(2-hydroxypropyl)-1,3-benzodioxole-2,2-dicarboxylate?
5-(2-hydroxypropyl)-1,3-benzodioxole-2,2-dicarboxylate has a molecular weight of 266.20 g/mol, XLogP of -2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxypropyl)-1,3-benzodioxole-2,2-dicarboxylate is sourced from PubChem (CID 21192325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).