Compound Summary for: CID 8335

Molecular Formula: C17H14O5   Molecular Weight: 298.29006   InChIKey: VGVYRHYDNGFIGF-UHFFFAOYSA-N
Compound Information
CID 8335
Create Date: 2005-03-27
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 298.29006 [g/mol]
Molecular FormulaC17H14O5
XLogP31.8
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count4
Exact Mass298.084124
MonoIsotopic Mass298.084124
Topological Polar Surface Area76.7
Heavy Atom Count22
Formal Charge0
Complexity495
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Feature 3D Acceptor Count4
Feature 3D Donor Count1
Feature 3D Ring Count3
Effective Rotor Count4
Conformer Sampling RMSD0.6
CID Conformer Count131
Descriptors
IUPAC Name3-[1-(furan-2-yl)-3-oxobutyl]-2-hydroxychromen-4-one
InChIInChI=1S/C17H14O5/c1-10(18)9-12(13-7-4-8-21-13)15-16(19)11-5-2-3-6-14(11)22-17(15)20/h2-8,12,20H,9H2,1H3
InChIKeyVGVYRHYDNGFIGF-UHFFFAOYSA-N
Canonical SMILESCC(=O)CC(C1=CC=CO1)C2=C(OC3=CC=CC=C3C2=O)O
Isomeric SMILESCC(=O)CC(C1=CC=CO1)C2=C(OC3=CC=CC=C3C2=O)O
Old Version Substance Information