Structure database (LMSD)

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LM IDLMPR0103700006
Common Namealbaflavenone
Systematic Name(3S,3aR,6S)-3,7,7,8-tetramethyl-2,3,4,5,6,7-hexahydro-1H-3a,6-methanoazulen-1-
one
Synonyms(+)-epi-isozizaen-5-one;(1R,2S,8S)-2,6,7,7-tetramethyltricyclo[6.2.1.0(1,5)
]undec-5-en-4-one; albaflavenone
Exact Mass
218.1671 (neutral)    Calculate m/z:
FormulaC15H22O
CategoryPrenol Lipids [PR]
Main ClassIsoprenoids [PR01]
Sub ClassC15 isoprenoids (sesquiterpenes) [PR0103]
Class Level 4Zizaane and prezizaane sesquiterpenoids [PR010370]
PubChem CID25137938
CHEBI ID51460
InChIKeySHUZZAXJEJPUGA-YSTXANQKSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C15H22O/c1-9-7-12(16)13-10(2)14(3,4)11-5-6-15(9,13)8-11/h9,11H,5-8H2,1-4H3/t9-,11?,15+/m0/s1
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SMILES
C1[C@@H]2CC[C@]31C(C(=O)C[C@@H]3C)=C(C)C2(C)C
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms16Rings3Aromatic Rings0Rotatable Bonds0
 van der Waals
Molecular Volume
234.49Topological Polar
Surface Area
17.07Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
1
 logP3.74Molar
Refractivity
65.04