3-(1,3-benzodioxol-5-yl)oxirane-2-carboxylic acid

C10H8O5 — CID 10976678

IUPAC3-(1,3-benzodioxol-5-yl)oxirane-2-carboxylic acid
SMILESO=C(O)C1OC1c1ccc2c(c1)OCO2
InChIInChI=1S/C10H8O5/c11-10(12)9-8(15-9)5-1-2-6-7(3-5)14-4-13-6/h1-3,8-9H,4H2,(H,11,12)
InChIKeyZJUOAJGNUQVJQZ-UHFFFAOYSA-N
MW208.17 g/mol
LogP0.94
Rot. Bonds2

About 3-(1,3-benzodioxol-5-yl)oxirane-2-carboxylic acid

3-(1,3-benzodioxol-5-yl)oxirane-2-carboxylic acid (PubChem CID 10976678) has the molecular formula C10H8O5 and a molecular weight of 208.17 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)oxirane-2-carboxylic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)oxirane-2-carboxylic acid
PubChem CID10976678
Molecular FormulaC10H8O5
Molecular Weight208.17 g/mol
Exact Mass208.04
IUPAC Name3-(1,3-benzodioxol-5-yl)oxirane-2-carboxylic acid
SMILESO=C(O)C1OC1c1ccc2c(c1)OCO2
InChIInChI=1S/C10H8O5/c11-10(12)9-8(15-9)5-1-2-6-7(3-5)14-4-13-6/h1-3,8-9H,4H2,(H,11,12)
InChIKeyZJUOAJGNUQVJQZ-UHFFFAOYSA-N
XLogP0.94
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.17
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(1R,3aR,4S,6aS)-1,4-bis(1,3-benzodioxol-5-yl)-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-3,6-dione
CID 92542340
5-[(3R,6R)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxole
CID 101066122
(4R)-2-(1,3-benzodioxol-5-yl)-1,3-thiazolidine-4-carboxylic acid
CID 12915760
(2S,4R)-2-(1,3-benzodioxol-5-yl)-1,3-thiazolidine-4-carboxylic acid
CID 686239
4-(1,3-benzodioxol-5-yl)-2-oxopyrrolidine-3-carboxylic acid
CID 110282089
(2R,3R)-3-(3-fluorophenyl)oxirane-2-carboxylic acid
CID 95212331
4-(1,3-benzodioxol-5-yl)-6-methylpiperidine-3-carboxylic acid
CID 82624474
2-(1,3-benzodioxol-5-yl)cyclopentane-1,3-dione
CID 121015997
5-(2,5,6-trimethyl-1,3-dioxan-4-yl)-1,3-benzodioxole
CID 13179341
(1R,2S,3S)-2-(1,3-benzodioxol-5-yl)-3-ethylsulfonylcyclopropane-1-carboxylic acid
CID 124744844
(3R,3aR,6R,6aS)-3,6-bis(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-4-ol
CID 53321864
(3S,3aS,4R,6S,6aR)-3,6-bis(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-4-ol
CID 162932623

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)oxirane-2-carboxylic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)oxirane-2-carboxylic acid (CID 10976678) is 3-(1,3-benzodioxol-5-yl)oxirane-2-carboxylic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)oxirane-2-carboxylic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)oxirane-2-carboxylic acid is O=C(O)C1OC1c1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)oxirane-2-carboxylic acid?
The InChIKey is ZJUOAJGNUQVJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O5/c11-10(12)9-8(15-9)5-1-2-6-7(3-5)14-4-13-6/h1-3,8-9H,4H2,(H,11,12).
What are the key properties of 3-(1,3-benzodioxol-5-yl)oxirane-2-carboxylic acid?
3-(1,3-benzodioxol-5-yl)oxirane-2-carboxylic acid has a molecular weight of 208.17 g/mol, XLogP of 0.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)oxirane-2-carboxylic acid is sourced from PubChem (CID 10976678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).