3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^{1,5}]dec-8-ene-6-carboxylic acid|3-Furan-2-ylmethyl-4-oxo-10-oxa-3-aza-tricyclo-[5.2.1.0*1,5*]dec-8-ene-6-carboxylic acid|3-(furan-2-ylmethyl...

General Information

Structure

Molecular Formula

C₁₄H₁₃NO₅

Molecular Mass

275.25672

Exact Mass

275.07937252

Charge

InChI

InChI=1S/C14H13NO5/c16-12-11-10(13(17)18)9-3-4-14(11,20-9)7-15(12)6-8-2-1-5-19-8/h1-5,9-11H,6-7H2,(H,17,18)

InChIKey

YOOFQLMTHFOERW-UHFFFAOYSA-N

Canonic Smiles

OC(=O)C1C2C=CC3(C1C(=O)N(C3)Cc1ccco1)O2

Isomeric Smiles

C12C=CC3(C(C1C(=O)O)C(=O)N(C3)Cc1ccco1)O2

Calculated Properties

JChem

Acid pKa

4.1866894

H Acceptors

H Donor

LogD (pH = 5.5)

-1.3910422

LogD (pH = 7.4)

-3.1022205

Log P

-0.05975123

Molar Refractivity

66.955

Polarizability

25.73293

Polar Surface Area

79.98

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

3-Furan-2-ylmethyl-4-oxo-10-oxa-3-aza-tricyclo-[5.2.1.0*1,5*]dec-8-ene-6-carboxylic acid2-(furan-2-ylmethyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylic acid

IUPAC Traditional name

3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^{1,5}]dec-8-ene-6-carboxylic acid 3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0¹,⁵]dec-8-ene-6-carboxylic acid

IUPAC name

3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^{1,5}]dec-8-ene-6-carboxylic acid 3-(furan-2-ylmethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0¹,⁵]dec-8-ene-6-carboxylic acid

Names and Identifiers

Registration numbers

MDL Number

MFCD04116082

PubChem SID

160976915

PubChem CID

2772034

Registration numbers

Properties

Safety Information

Storage Warning