3-[1-(2H-1,3-benzodioxol-5-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0<sup>1</sup>,<sup>5</sup>]dec-8-ene-6-carboxylic acid|2-(1-(benzo[d][1,3]dioxol-5-yl)ethyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-e...

General Information

Structure

Molecular Formula

C₁₈H₁₇NO₆

Molecular Mass

343.33068

Exact Mass

343.10558727

Charge

InChI

InChI=1S/C18H17NO6/c1-9(10-2-3-11-13(6-10)24-8-23-11)19-7-18-5-4-12(25-18)14(17(21)22)15(18)16(19)20/h2-6,9,12,14-15H,7-8H2,1H3,(H,21,22)

InChIKey

LCPQTKFZJSZOCI-UHFFFAOYSA-N

Canonic Smiles

OC(=O)C1C2C=CC3(C1C(=O)N(C3)C(c1ccc3c(c1)OCO3)C)O2

Isomeric Smiles

C12C(=O)N(CC31OC(C2C(=O)O)C=C3)C(c1cc2c(OCO2)cc1)C

Calculated Properties

JChem

Acid pKa

3.726438

H Acceptors

H Donor

LogD (pH = 5.5)

-0.85345346

LogD (pH = 7.4)

-2.3748176

Log P

0.9198106

Molar Refractivity

84.7498

Polarizability

33.14387

Polar Surface Area

85.3

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

3-[1-(2H-1,3-benzodioxol-5-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0¹,⁵]dec-8-ene-6-carboxylic acid

Synonyms

2-(1-(benzo[d][1,3]dioxol-5-yl)ethyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylic acid

IUPAC name

3-[1-(2H-1,3-benzodioxol-5-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0¹,⁵]dec-8-ene-6-carboxylic acid

Names and Identifiers

Registration numbers

PubChem CID

4914407

PubChem SID

162107665

Registration numbers

Properties

Product Information

Description

2 Isomers

Classification

Derivatives & analogs of Natural Compounds

Properties

Related Proteins

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Molecular Spectra

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Molecule Details

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References

PubChem Literature

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References

Bioactivity

PubChem BioAssay

Bioactivity

Molecule

ID:119560