CAS 546-80-5|CAS 471-15-8|(1S,4S,5R)-4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-one|Thujone|(+)-β-thujone|[1S-(1alpha,4beta,5alpha)]-4-methyl-1-(1-methylethyl)bicyclo[3.1.0]hexan-3-one|(+)-3-thu...

General Information

Structure

Molecular Formula

C₁₀H₁₆O

Molecular Mass

152.23344

Exact Mass

152.12011513

Charge

InChI

InChI=1S/C10H16O/c1-6(2)10-4-8(10)7(3)9(11)5-10/h6-8H,4-5H2,1-3H3/t7-,8+,10-/m0/s1

InChIKey

USMNOWBWPHYOEA-XKSSXDPKSA-N

Canonic Smiles

O=C1C[C@]2([C@@H]([C@@H]1C)C2)C(C)C

Isomeric Smiles

C[C@H]1[C@H]2C[C@@]2(C(C)C)CC1=O

Calculated Properties

JChem

LogD (pH = 7.4)

2.28

LogD (pH = 5.5)

2.28

Log P

2.28

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

true

Acid pKa

-7.42

Polar Surface Area

17.07

Polarizability

18.03

Molar Refractivity

44.54

LOG S

-2.19

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC name

(1S,4S,5R)-4-methyl-1-(propan-2-yl)bicyclo[3.1.0]hexan-3-one

Synonyms

Thujone[1S-(1alpha,4beta,5alpha)]-4-methyl-1-(1-methylethyl)bicyclo[3.1.0]hexan-3-one(+)-3-thujoned-beta-thujone(+)-isothujonebeta-thujoned-isothujone(+)-beta-thujonetrans-thujone(1S,4S,5R)-1-isopropyl-4-methylbicyclo[3.1.0]hexan-3-one(1S,4S,5R)-(+)-3-thujanone

IUPAC Traditional name

(+)-β-thujone

Names and Identifiers

Registration numbers

PubChem CID

Chemspider ID

CAS Number

Wikipedia Title