Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 08:36:48 UTC
Update Date2022-08-31 06:43:47 UTC
Metabolite IDMMDBc0018413
Metabolite Identification
Common Name10-Oxodihydrobotry-1(9),4(5)-diendial
Description10-Oxodihydrobotry-1(9),4(5)-diendial belongs to the class of organic compounds known as dihydropyranones. Dihydropyranones are compounds containing a hydrogenated pyran ring which bears a ketone, and contains one double bond. 10-Oxodihydrobotry-1(9),4(5)-diendial is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
SynonymsNot Available
Molecular FormulaC15H20O2
Average Mass232.323
Monoisotopic Mass232.146329884
IUPAC Name(4S,9R)-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.0^{4,12}]dodeca-1(11),8(12)-dien-7-one
Traditional Name(4S,9R)-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.0^{4,12}]dodeca-1(11),8(12)-dien-7-one
CAS Registry NumberNot Available
SMILES
[H][C@@]1(C)CC=C2C3=C1C(=O)OC[C@@]3(C)CC2(C)C
InChI Identifier
InChI=1S/C15H20O2/c1-9-5-6-10-12-11(9)13(16)17-8-15(12,4)7-14(10,2)3/h6,9H,5,7-8H2,1-4H3/t9-,15-/m1/s1
InChI KeyPCEVLQFNPPWJEB-RFAUZJTJSA-N