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Hinokitiol

CAT: 0926-FH75360-01Size: 5 gDry Ice: NoHazardous: No
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CAT#:0926-FH75360-01Size:5 g
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CAS Number
499-44-5
MDL Number
MFCD00040180
Smiles
CC (C) C1=CC (=O) C (=CC=C1) O
Molecular Formula
C10H12O2
Molecular Weight
164.2 g/mol
Controlled
No

Chemical Information

Hinokitiol

Beta-thujaplicin is a monoterpenoid that is cyclohepta-2,4,6-trien-1-one substituted by a hydroxy group at position 2 and an isopropyl group at position 4. Isolated from Thuja plicata and Chamaecyparis obtusa, it exhibits antimicrobial activities. It has a role as an antibacterial agent, an antineoplastic agent, an antifungal agent, an antiplasmodial drug and a plant metabolite. It is a monoterpenoid, an enol and a cyclic ketone. It derives from a hydride of a cyclohepta-1,3,5-triene.

CAS Number499-44-5
PubChem CID3611
IUPAC Name2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
Molecular FormulaC10H12O2
Molecular Weight164.20
XLogP2.1
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count12
Formal Charge0
Complexity280
SMILES
CC(C)C1=CC(=O)C(=CC=C1)O
InChI
InChI=1S/C10H12O2/c1-7(2)8-4-3-5-9(11)10(12)6-8/h3-7H,1-2H3,(H,11,12)
InChIKey
FUWUEFKEXZQKKA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Hinokitiol
CAS: 499-44-5
CID: 3611
Formula: C10H12O2
MW: 164.20
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight164.20
XLogP32.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass164.083729621
Monoisotopic Mass164.083729621
Topological Polar Surface Area37.3 Ų
Heavy Atom Count12
Formal Charge0
Complexity280
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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