2,5-Bis(benzoyloxy)-3,6-bis(4-hydroxyphenyl)-2,5-cyclohexadiene-1,4-dione(CAS No. 548-32-3)

Details:

【Name】
2,5-Bis(benzoyloxy)-3,6-bis(4-hydroxyphenyl)-2,5-cyclohexadiene-1,4-dione
【Iupac name】
[4-benzoyloxy-2,5-bis(4-hydroxyphenyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]
benzoate
【CAS Registry number】
548-32-3
【Synonyms】
2,5-Bis(benzoyloxy)-3,6-bis(4-hydroxyphenyl)-2,5-cyclohexadiene-1,4-dione
Aurantiacin
【Molecular Formula】
C32H20O8 (Products with the same molecular formula)
【Molecular Weight】
0
【Inchi】
InChI=1/C32H20O8/c33-23-15-11-19(12-16-23)25-28(36)30(40-32(38)22-9-5-2-6-10-22)26(20-13-17-24(34)18-14-20)27(35)29(25)39-31(37)21-7-3-1-4-8-21/h1-18,33-34H
【Canonical SMILES】
C1=CC=C(C=C1)C(=O)OC2=C(C(=O)C(=C(C2=O)C3=CC=C(C=C3)O)OC(=O)C4=CC=CC=C4)C5=CC=C(C=C5)O
【MOL File】
548-32-3.mol
Chemical and Physical Properties
【Density】
1.48g/cm3
【Boiling Point】
760.7°C at 760 mmHg
【Refractive Index】
1.72
【Flash Point】
252.6°C
【Computed Properties】
Molecular Weight:532.4964 [g/mol]
Molecular Formula:C32H20O8
XLogP3-AA:5.8
H-Bond Donor:2
H-Bond Acceptor:8
Rotatable Bond Count:8
Tautomer Count:15
Exact Mass:532.115818
MonoIsotopic Mass:532.115818
Topological Polar Surface Area:127
Heavy Atom Count:40
Formal Charge:0
Complexity:959
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:4
Feature 3D Donor Count:2
Feature 3D Ring Count:5
Effective Rotor Count:8
Conformer Sampling RMSD:1
CID Conformer Count:20