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

General Information

Structure

Molecular Formula

C₂₂H₂₀O₆

Molecular Mass

380.3906

Exact Mass

380.12598836

Charge

InChI

InChI=1S/C22H20O6/c1-22(2)9-8-14-16(28-22)11-17(26-12-18(23)24)20-15(10-19(25)27-21(14)20)13-6-4-3-5-7-13/h3-7,10-11H,8-9,12H2,1-2H3,(H,23,24)

InChIKey

ZPJMOXSPTXNRIX-UHFFFAOYSA-N

Canonic Smiles

OC(=O)COc1cc2OC(C)(C)CCc2c2c1c(cc(=O)o2)c1ccccc1

Isomeric Smiles

c12c(cc(=O)oc1c1c(cc2OCC(=O)O)OC(CC1)(C)C)c1ccccc1

Calculated Properties

JChem

Acid pKa

3.4018762

H Acceptors

H Donor

LogD (pH = 5.5)

1.475028

LogD (pH = 7.4)

0.1583671

Log P

3.560808

Molar Refractivity

111.0799

Polarizability

39.256153

Polar Surface Area

82.06

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

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

IUPAC Traditional name

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

IUPAC name

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

Names and Identifiers

Registration numbers

PubChem CID

8016352

PubChem SID

162108087

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:119696