3-(2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)propanoic acid|3-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}propanoic acid|3-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}prop...

General Information

Structure

Molecular Formula

C₁₈H₁₈O₅

Molecular Mass

314.33252

Exact Mass

314.11542368

Charge

InChI

InChI=1S/C18H18O5/c1-8-11(4)22-16-10(3)17-14(7-13(8)16)9(2)12(18(21)23-17)5-6-15(19)20/h7H,5-6H2,1-4H3,(H,19,20)

InChIKey

MHQHNEYOTQWCIJ-UHFFFAOYSA-N

Canonic Smiles

OC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C

Isomeric Smiles

c12c(c(c(c(=O)o1)CCC(=O)O)C)cc1c(oc(c1C)C)c2C

Calculated Properties

JChem

Acid pKa

4.398104

H Acceptors

H Donor

LogD (pH = 5.5)

2.2993948

LogD (pH = 7.4)

0.5432644

Log P

3.4327278

Molar Refractivity

85.1283

Polarizability

33.247364

Polar Surface Area

76.74

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

3-(2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl)propanoic acid

IUPAC Traditional name

3-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}propanoic acid

IUPAC name

3-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanoic acid

Names and Identifiers

Registration numbers

PubChem CID

906389

PubChem SID

162107996

Registration numbers

Properties

Product Information

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:119700