({4-butyl-8,8-dimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetic acid|2-((4-butyl-8,8-dimethyl-2-oxo-2,8,9,10-tetrahydropyrano[2,3-f]chromen-5-yl)oxy)acetic acid|2-({4-butyl-8,8-dimethyl-2-o...

General Information

Structure

Molecular Formula

C₂₀H₂₄O₆

Molecular Mass

360.40096

Exact Mass

360.15728849

Charge

InChI

InChI=1S/C20H24O6/c1-4-5-6-12-9-17(23)25-19-13-7-8-20(2,3)26-14(13)10-15(18(12)19)24-11-16(21)22/h9-10H,4-8,11H2,1-3H3,(H,21,22)

InChIKey

KEVJZCYQFPYPBA-UHFFFAOYSA-N

Canonic Smiles

CCCCc1cc(=O)oc2c1c(OCC(=O)O)cc1c2CCC(O1)(C)C

Isomeric Smiles

c12c(c(cc(=O)o2)CCCC)c(cc2c1CCC(O2)(C)C)OCC(=O)O

Calculated Properties

JChem

Acid pKa

3.4419723

H Acceptors

H Donor

LogD (pH = 5.5)

1.7133237

LogD (pH = 7.4)

0.36879188

Log P

3.7607098

Molar Refractivity

95.6122

Polarizability

37.05531

Polar Surface Area

82.06

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

({4-butyl-8,8-dimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetic acid

Synonyms

2-((4-butyl-8,8-dimethyl-2-oxo-2,8,9,10-tetrahydropyrano[2,3-f]chromen-5-yl)oxy)acetic acid

IUPAC name

2-({4-butyl-8,8-dimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetic acid

Names and Identifiers

Registration numbers

PubChem CID

8016264

PubChem SID

162108173

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:119784