Structure Database (LMSD)

Common Name
beta-Dolabrin
Systematic Name
2-hydroxy-6-prop-1-en-2-ylcyclohepta-2,4,6-trien-1-one
Synonyms
  • 4-isopro-penyltropolone
LM ID
LMPR0102110001
Formula
C10H10O2
Exact Mass
Calculate m/z
162.06808
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Level 4 Class
Prenol Lipids [PR]
Isoprenoids [PR01]
C10 isoprenoids (monoterpenes) [PR0102]
Cycloheptane monoterpenoids [PR010211]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Thujopsis dolabrata (#13727)
Pinopsida (#58019)
Synethesis of beta-dolabrin from beta-thujaplicin (hinokitiol).,
Chem Pharm Bull (Tokyo), 1962
Pubmed ID: 13988209

String Representations

InChiKey (Click to copy)
ZXPADFNEYYDQFL-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C10H10O2/c1-7(2)8-4-3-5-9(11)10(12)6-8/h3-6H,1H2,2H3,(H,11,12)
SMILES (Click to copy)
C1=C(O)C(=O)C=C(C(C)=C)C=C1

Other Databases

CHEBI ID
187575
PubChem CID
188981

Calculated Physicochemical Properties

Heavy Atoms 12
Rings 1
Aromatic Rings 1
Rotatable Bonds 1
Van der Waals Molecular Volume 162.68
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 2.69
Molar Refractivity 49.19

Admin

Created at
-
Updated at
16th Aug 2024