methyl 2-((4,8,8-trimethyl-2-oxo-2,8,9,10-tetrahydropyrano[2,3-f]chromen-5-yl)oxy)acetate|methyl 2-({4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetate|methyl 2-({4,8,8-trimeth...

General Information

Structure

Molecular Formula

C₁₈H₂₀O₆

Molecular Mass

332.3478

Exact Mass

332.12598836

Charge

InChI

InChI=1S/C18H20O6/c1-10-7-14(19)23-17-11-5-6-18(2,3)24-12(11)8-13(16(10)17)22-9-15(20)21-4/h7-8H,5-6,9H2,1-4H3

InChIKey

QPNUBUUAGHTCEW-UHFFFAOYSA-N

Canonic Smiles

COC(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)cc(=O)o2

Isomeric Smiles

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

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

2.572898

LogD (pH = 7.4)

2.572898

Log P

2.572898

Molar Refractivity

86.5783

Polarizability

33.63535

Polar Surface Area

71.06

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

methyl 2-((4,8,8-trimethyl-2-oxo-2,8,9,10-tetrahydropyrano[2,3-f]chromen-5-yl)oxy)acetate

IUPAC name

methyl 2-({4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetate

IUPAC Traditional name

methyl 2-({4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetate

Names and Identifiers

Registration numbers

PubChem SID

162108176

PubChem CID

17571560

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:119804