Obovatol
Basic information
- CAS
83864-78-2- Standard SMILES
C=CCc1ccc(Oc2cc(CC=C)cc(O)c2O)cc1- InChIKey
OPGPFZQBCIAFLI-UHFFFAOYSA-N- Molecular formula
- C18H18O3
- Average molar mass
- 282.3 g/mol
- Monoisotopic mass
- 282.12559443
Overview
Obovatol has been reported in Magnolia officinalis, Magnoliaceae, and other organisms with data available.
Names & identifiers
- Preferred name
- Obovatol
- IUPAC
- 5-prop-2-enyl-3-(4-prop-2-enylphenoxy)benzene-1,2-diol
- English name
- obovatol
- Molecular formula
- C18H18O3
- Molecular weight
- 282.33
Names & synonyms
Obovatol83864-78-2H6SZX78NXA1,2-Benzenediol, 5-(2-propenyl)-3-(4-(2-propenyl)phenoxy)-NSC-3641504',5-Diallyl-2,3-dihydroxybiphenyl ether1,2-Benzenediol, 5-(2-propenyl)-3-[4-(2-propenyl)phenoxy]-RefChem:9280855-prop-2-enyl-3-(3-prop-2-enylphenoxy)benzene-1,2-diol5-prop-2-enyl-3-(4-prop-2-enylphenoxy)benzene-1,2-diol5-allyl-3-(4-allylphenoxy)benzene-1,2-diolobovator
Show more names
5-Allyl-3-(4-allylphenoxy)benzene-1,2-diol , Obovatol5-(2-Propenyl)-3-[4-(2-propenyl)phenoxy]-1,2-benzenediol1,2-Benzenediol, 5-(2-propen-1-yl)-3-[4-(2-propen-1-yl)phenoxy]-
obvatolNSC 364150UNII-H6SZX78NXASCHEMBL454929CHEMBL491809orb1684364SCHEMBL33525039DTXSID601003992
Database identifiers
- CAS
83864-78-2- PubChem CID
- 100771
- DTXSID
DTXSID601003992- ChEMBL
CHEMBL491809、CHEMBL551850- UNII
- H6SZX78NXA
- Nikkaji
- J193.306J
Properties
Computed structural properties
- XLogP
- 4.9
- Topological polar surface area
- 49.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 333
Physicochemical properties
- Boiling point
- 413.6 · 413.6±45.0 °C(Predicted)
- Density
- 1.149 · 1.149±0.06 g/cm3(Predicted)
- solubility
- DMSO: soluble
- form
- Liquid
- pka
- 9.3 · 9.30±0.15(Predicted)
- color
- Colorless to light yellow
- FDA UNII
- 6 SZX78NXA · H6SZX78NXA
Chemistry & industry
Applications
UsesObovatol is a biphenyl ether lignan isolated from the leaves of Magnolia obovata Thunb[1].
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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