3-(6-formyl-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoic acid

C11H10O7 — CID 170824702

IUPAC3-(6-formyl-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoic acid
SMILESO=Cc1cc2c(cc1C(O)C(O)C(=O)O)OCO2
InChIInChI=1S/C11H10O7/c12-3-5-1-7-8(18-4-17-7)2-6(5)9(13)10(14)11(15)16/h1-3,9-10,13-14H,4H2,(H,15,16)
InChIKeyWFPXRDNCZIRQRH-UHFFFAOYSA-N
MW254.19 g/mol
LogP-0.29
Rot. Bonds4

About 3-(6-formyl-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoic acid

3-(6-formyl-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoic acid (PubChem CID 170824702) has the molecular formula C11H10O7 and a molecular weight of 254.19 g/mol. Its IUPAC name is 3-(6-formyl-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoic acid.

Molecular Properties

Compound Name3-(6-formyl-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoic acid
PubChem CID170824702
Molecular FormulaC11H10O7
Molecular Weight254.19 g/mol
Exact Mass254.04
IUPAC Name3-(6-formyl-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoic acid
SMILESO=Cc1cc2c(cc1C(O)C(O)C(=O)O)OCO2
InChIInChI=1S/C11H10O7/c12-3-5-1-7-8(18-4-17-7)2-6(5)9(13)10(14)11(15)16/h1-3,9-10,13-14H,4H2,(H,15,16)
InChIKeyWFPXRDNCZIRQRH-UHFFFAOYSA-N
XLogP-0.29
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.19
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

6-(1,2-dihydroxy-3-sulfanylpropyl)-1,3-benzodioxole-5-carbaldehyde
CID 170820622
N-[3-(6-formyl-1,3-benzodioxol-5-yl)-2,3-dihydroxypropyl]acetamide
CID 170830804
6-ethenyl-1,3-benzodioxole-5-carbaldehyde
CID 11159619
2-(6-bromo-1,3-benzodioxol-5-yl)-2-hydroxyacetic acid
CID 117439384
6-fluoro-1,3-benzodioxole-5-carbaldehyde
CID 14384443
9H-fluoren-9-ylmethyl N-[4-(6-formyl-1,3-benzodioxol-5-yl)-3,4-dihydroxybutyl]carbamate
CID 171887379
methyl 3-(6-bromo-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoate
CID 171865363
3-(2-fluoro-5-formylphenyl)-2,3-dihydroxypropanoic acid
CID 170823875
2-(6-chloro-1,3-benzodioxol-5-yl)propanoic acid
CID 105424268
ethyl 3-(6-bromo-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoate
CID 171867408
2-[(6-formyl-1,3-benzodioxol-5-yl)oxy]-N-pentan-3-ylacetamide
CID 47984184
(2S,3R)-2-amino-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoic acid
CID 12792641

Frequently Asked Questions

What is the IUPAC name of 3-(6-formyl-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoic acid?
The IUPAC name of 3-(6-formyl-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoic acid (CID 170824702) is 3-(6-formyl-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoic acid.
What is the SMILES notation for 3-(6-formyl-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoic acid?
The canonical SMILES for 3-(6-formyl-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoic acid is O=Cc1cc2c(cc1C(O)C(O)C(=O)O)OCO2.
What is the InChIKey of 3-(6-formyl-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoic acid?
The InChIKey is WFPXRDNCZIRQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O7/c12-3-5-1-7-8(18-4-17-7)2-6(5)9(13)10(14)11(15)16/h1-3,9-10,13-14H,4H2,(H,15,16).
What are the key properties of 3-(6-formyl-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoic acid?
3-(6-formyl-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoic acid has a molecular weight of 254.19 g/mol, XLogP of -0.29, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-formyl-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoic acid is sourced from PubChem (CID 170824702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).