Compound Summary for: CID 11047

Molecular Formula: C22H16O8   Molecular Weight: 408.35764   InChIKey: SEGSDVUVOWIWFX-UHFFFAOYSA-N
Compound Information
CID 11047
Create Date: 2005-03-26
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 408.35764 [g/mol]
Molecular FormulaC22H16O8
XLogP32
H-Bond Donor2
H-Bond Acceptor8
Rotatable Bond Count5
Exact Mass408.084517
MonoIsotopic Mass408.084517
Topological Polar Surface Area119
Heavy Atom Count30
Formal Charge0
Complexity752
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Feature 3D Acceptor Count5
Feature 3D Donor Count2
Feature 3D Ring Count4
Effective Rotor Count5
Conformer Sampling RMSD0.8
CID Conformer Count43
Descriptors
IUPAC Nameethyl 2,2-bis(2-hydroxy-4-oxochromen-3-yl)acetate
InChIInChI=1S/C22H16O8/c1-2-28-20(25)15(16-18(23)11-7-3-5-9-13(11)29-21(16)26)17-19(24)12-8-4-6-10-14(12)30-22(17)27/h3-10,15,26-27H,2H2,1H3
InChIKeySEGSDVUVOWIWFX-UHFFFAOYSA-N
Canonical SMILESCCOC(=O)C(C1=C(OC2=CC=CC=C2C1=O)O)C3=C(OC4=CC=CC=C4C3=O)O
Isomeric SMILESCCOC(=O)C(C1=C(OC2=CC=CC=C2C1=O)O)C3=C(OC4=CC=CC=C4C3=O)O
Old Version Substance Information