2-{5,5,6-trimethylbicyclo[2.2.1]heptan-2-yl}phenol|2-((1R,2S,4R,6S)-5,5,6-trimethylbicyclo[2.2.1]heptan-2-yl)phenol|2-{5,5,6-trimethylbicyclo[2.2.1]heptan-2-yl}phenol

General Information

Structure

Molecular Formula

C₁₆H₂₂O

Molecular Mass

230.34528

Exact Mass

230.16706532

Charge

InChI

InChI=1S/C16H22O/c1-10-13-8-11(16(10,2)3)9-14(13)12-6-4-5-7-15(12)17/h4-7,10-11,13-14,17H,8-9H2,1-3H3

InChIKey

RJZHQMOKFMOSQY-UHFFFAOYSA-N

Canonic Smiles

CC1C2CC(C1(C)C)CC2c1ccccc1O

Isomeric Smiles

C12C(CC(C(C1C)(C)C)C2)c1c(O)cccc1

Calculated Properties

JChem

Acid pKa

10.4514675

H Acceptors

H Donor

LogD (pH = 5.5)

4.324494

LogD (pH = 7.4)

4.3241153

Log P

4.3244987

Molar Refractivity

70.4968

Polarizability

27.840721

Polar Surface Area

20.23

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

2-{5,5,6-trimethylbicyclo[2.2.1]heptan-2-yl}phenol

Synonyms

2-((1R,2S,4R,6S)-5,5,6-trimethylbicyclo[2.2.1]heptan-2-yl)phenol

IUPAC name

2-{5,5,6-trimethylbicyclo[2.2.1]heptan-2-yl}phenol

Names and Identifiers

Registration numbers

PubChem SID

162107721

PubChem CID

3097596

Registration numbers

Properties

Product Information

Classification

Derivatives & analogs of Natural Compounds

Properties

Related Proteins

No Data Available

Click here to submit data

Molecular Spectra

No Data Available

Click here to submit data

Molecule Details

暂无数据

点击上传数据

References

PubChem Literature

No Data Available

Click here to submit data

References

Bioactivity

PubChem BioAssay

Bioactivity

Molecule

ID:119666