(1R,5S)-3-(2,6-dimethyl-4-phenylphenyl)-4-hydroxybicyclo[3.2.1]octan-2-one

C22H24O2 — CID 70668351

IUPAC(1R,5S)-3-(2,6-dimethyl-4-phenylphenyl)-4-hydroxybicyclo[3.2.1]octan-2-one
SMILESCc1cc(-c2ccccc2)cc(C)c1C1C(=O)[C@@H]2CC[C@@H](C2)C1O
InChIInChI=1S/C22H24O2/c1-13-10-18(15-6-4-3-5-7-15)11-14(2)19(13)20-21(23)16-8-9-17(12-16)22(20)24/h3-7,10-11,16-17,20-21,23H,8-9,12H2,1-2H3/t16-,17+,20?,21?/m0/s1
InChIKeyYATRIKMSKSFHCK-ZGDXVETISA-N
MW320.43 g/mol
LogP4.41
Rot. Bonds2

About (1R,5S)-3-(2,6-dimethyl-4-phenylphenyl)-4-hydroxybicyclo[3.2.1]octan-2-one

(1R,5S)-3-(2,6-dimethyl-4-phenylphenyl)-4-hydroxybicyclo[3.2.1]octan-2-one (PubChem CID 70668351) has the molecular formula C22H24O2 and a molecular weight of 320.43 g/mol. Its IUPAC name is (1R,5S)-3-(2,6-dimethyl-4-phenylphenyl)-4-hydroxybicyclo[3.2.1]octan-2-one.

Molecular Properties

Compound Name(1R,5S)-3-(2,6-dimethyl-4-phenylphenyl)-4-hydroxybicyclo[3.2.1]octan-2-one
PubChem CID70668351
Molecular FormulaC22H24O2
Molecular Weight320.43 g/mol
Exact Mass320.18
IUPAC Name(1R,5S)-3-(2,6-dimethyl-4-phenylphenyl)-4-hydroxybicyclo[3.2.1]octan-2-one
SMILESCc1cc(-c2ccccc2)cc(C)c1C1C(=O)[C@@H]2CC[C@@H](C2)C1O
InChIInChI=1S/C22H24O2/c1-13-10-18(15-6-4-3-5-7-15)11-14(2)19(13)20-21(23)16-8-9-17(12-16)22(20)24/h3-7,10-11,16-17,20-21,23H,8-9,12H2,1-2H3/t16-,17+,20?,21?/m0/s1
InChIKeyYATRIKMSKSFHCK-ZGDXVETISA-N
XLogP4.41
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[Hydroxy-(4-phenylphenyl)methyl]-3-methyl-6-propan-2-yl-1-cyclohexanone
CID 5221400
5-Hydroxy-6-naphthalen-2-yl-1-phenylhexan-3-one
CID 24881684
Diterpenoid 6-deoxyaspergiloid C
CID 156580608
Tricholimbrin C
CID 156582691
6-Hydroxy-5-phenylbicyclo[2.2.2]octan-2-one
CID 67517186
(1S,10R,12S,13S)-12-hydroxy-13-methyltetracyclo[11.2.1.01,10.02,7]hexadeca-2,4,6-trien-8-one
CID 15818527
2-[4-(2-Fluorophenyl)-2,6-dimethylphenyl]-3-hydroxy-4-(oxan-4-ylmethyl)cyclopentan-1-one
CID 91241417
2-[4-(4-Fluorophenyl)-2,6-dimethylphenyl]-3-hydroxy-5-(oxolan-3-ylmethyl)cyclopentan-1-one
CID 91272839
4-[2-Ethyl-5-(4-fluorophenyl)phenyl]-5-hydroxybicyclo[5.2.2]undecan-3-one
CID 91428637
4-Hydroxy-3-[2-methyl-5-[2-(trifluoromethyl)phenyl]phenyl]bicyclo[3.2.1]octan-2-one
CID 91558492
(2R,3R,6S)-2-[(R)-hydroxy-(4-phenylphenyl)methyl]-3-methyl-6-propan-2-ylcyclohexan-1-one
CID 100971552
(4S)-6-hydroxy-5-phenylbicyclo[2.2.2]octan-2-one
CID 123493994

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-(2,6-dimethyl-4-phenylphenyl)-4-hydroxybicyclo[3.2.1]octan-2-one?
The IUPAC name of (1R,5S)-3-(2,6-dimethyl-4-phenylphenyl)-4-hydroxybicyclo[3.2.1]octan-2-one (CID 70668351) is (1R,5S)-3-(2,6-dimethyl-4-phenylphenyl)-4-hydroxybicyclo[3.2.1]octan-2-one.
What is the SMILES notation for (1R,5S)-3-(2,6-dimethyl-4-phenylphenyl)-4-hydroxybicyclo[3.2.1]octan-2-one?
The canonical SMILES for (1R,5S)-3-(2,6-dimethyl-4-phenylphenyl)-4-hydroxybicyclo[3.2.1]octan-2-one is Cc1cc(-c2ccccc2)cc(C)c1C1C(=O)[C@@H]2CC[C@@H](C2)C1O.
What is the InChIKey of (1R,5S)-3-(2,6-dimethyl-4-phenylphenyl)-4-hydroxybicyclo[3.2.1]octan-2-one?
The InChIKey is YATRIKMSKSFHCK-ZGDXVETISA-N. The full InChI is InChI=1S/C22H24O2/c1-13-10-18(15-6-4-3-5-7-15)11-14(2)19(13)20-21(23)16-8-9-17(12-16)22(20)24/h3-7,10-11,16-17,20-21,23H,8-9,12H2,1-2H3/t16-,17+,20?,21?/m0/s1.
What are the key properties of (1R,5S)-3-(2,6-dimethyl-4-phenylphenyl)-4-hydroxybicyclo[3.2.1]octan-2-one?
(1R,5S)-3-(2,6-dimethyl-4-phenylphenyl)-4-hydroxybicyclo[3.2.1]octan-2-one has a molecular weight of 320.43 g/mol, XLogP of 4.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-(2,6-dimethyl-4-phenylphenyl)-4-hydroxybicyclo[3.2.1]octan-2-one is sourced from PubChem (CID 70668351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).