[2′-CARBOXYLETHYL]-10-METHYL-ANTHRACENE ENDOPEROXIDE

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings.

Anthracenes

Organic compounds

Benzenoids

Anthracenes

Calculated Property

kind Value Source
logP 3.67 ALOGPS
logS -4.3 ALOGPS
Water Solubility 1.44e-02 g/l ALOGPS
logP 3.31 ChemAxon
IUPAC Name 3-[(1s,8s)-8-methyl-15,16-dioxatetracyclo[6.6.2.0²,⁷.0⁹,¹⁴]hexadeca-2,4,6,9(14),10,12-hexaen-1-yl]propanoic acid ChemAxon
Traditional IUPAC Name 3-[(1s,8s)-8-methyl-15,16-dioxatetracyclo[6.6.2.0²,⁷.0⁹,¹⁴]hexadeca-2,4,6,9(14),10,12-hexaen-1-yl]propanoic acid ChemAxon
Molecular Weight 296.3172 ChemAxon
Monoisotopic Weight 296.104859 ChemAxon
SMILES C[C@@]12OO[C@@](CCC(O)=O)(C3=CC=CC=C13)C1=C2C=CC=C1 ChemAxon
Molecular Formula C18H16O4 ChemAxon
InChI InChI=1S/C18H16O4/c1-17-12-6-2-4-8-14(12)18(22-21-17,11-10-16(19)20)15-9-5-3-7-13(15)17/h2-9H,10-11H2,1H3,(H,19,20)/t17-,18+ ChemAxon
InChIKey InChIKey=IOWYALZFEJOVHO-HDICACEKSA-N ChemAxon
Polar Surface Area (PSA) 55.76 ChemAxon
Refractivity 80.24 ChemAxon
Polarizability 30.86 ChemAxon
Rotatable Bond Count 3 ChemAxon
H Bond Acceptor Count 4 ChemAxon
H Bond Donor Count 1 ChemAxon
pKa (strongest acidic) 4.12 ChemAxon
pKa (strongest basic) -4.9 ChemAxon
Physiological Charge -1 ChemAxon
Number of Rings 4 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Ig gamma-1 chain C region : in Human