(1S,6S)-1,6-bis(4-methylphenyl)bicyclo[4.2.0]octane

C22H26 — CID 15247724

IUPAC(1S,6S)-1,6-bis(4-methylphenyl)bicyclo[4.2.0]octane
SMILESCc1ccc([C@@]23CCCC[C@@]2(c2ccc(C)cc2)CC3)cc1
InChIInChI=1S/C22H26/c1-17-5-9-19(10-6-17)21-13-3-4-14-22(21,16-15-21)20-11-7-18(2)8-12-20/h5-12H,3-4,13-16H2,1-2H3/t21-,22-/m0/s1
InChIKeyUGFGSSUOHQFVEU-VXKWHMMOSA-N
MW290.45 g/mol
LogP5.85
Rot. Bonds2

About (1S,6S)-1,6-bis(4-methylphenyl)bicyclo[4.2.0]octane

(1S,6S)-1,6-bis(4-methylphenyl)bicyclo[4.2.0]octane (PubChem CID 15247724) has the molecular formula C22H26 and a molecular weight of 290.45 g/mol. Its IUPAC name is (1S,6S)-1,6-bis(4-methylphenyl)bicyclo[4.2.0]octane.

Molecular Properties

Compound Name(1S,6S)-1,6-bis(4-methylphenyl)bicyclo[4.2.0]octane
PubChem CID15247724
Molecular FormulaC22H26
Molecular Weight290.45 g/mol
Exact Mass290.20
IUPAC Name(1S,6S)-1,6-bis(4-methylphenyl)bicyclo[4.2.0]octane
SMILESCc1ccc([C@@]23CCCC[C@@]2(c2ccc(C)cc2)CC3)cc1
InChIInChI=1S/C22H26/c1-17-5-9-19(10-6-17)21-13-3-4-14-22(21,16-15-21)20-11-7-18(2)8-12-20/h5-12H,3-4,13-16H2,1-2H3/t21-,22-/m0/s1
InChIKeyUGFGSSUOHQFVEU-VXKWHMMOSA-N
XLogP5.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.45
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1-[1-(4-methylphenyl)cyclopropyl]cyclopropan-1-amine
CID 83673853
ethane;1-methyl-4-[1-(4-methylphenyl)cyclopentyl]benzene
CID 123671518
1-(4-methylphenyl)cyclopentan-1-amine;hydrochloride
CID 45380293
1-(1-cyclohexylcyclohexyl)-4-methylbenzene
CID 19365404
4-methyl-N,N-bis(4-methylphenyl)aniline;4-methyl-N-[4-[1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]cyclohexyl]phenyl]-N-(4-methylphenyl)aniline
CID 87837292
ethane;4-methyl-N-[4-[1-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]cyclohexyl]phenyl]-N-(4-methylphenyl)aniline
CID 156728878
4-methyl-N-[4-[1-[4-(4-methyl-N-[4-(4-methylphenyl)phenyl]anilino)phenyl]cyclohexyl]phenyl]-N-[4-(4-methylphenyl)phenyl]aniline
CID 58312147
1-methyl-4-(1-methylsulfonylcyclopentyl)benzene
CID 59019789
ethane;1-(4-methylphenyl)cyclobutan-1-amine
CID 169135941
1-chloro-4-[1-[1-(4-chlorophenyl)cyclobutyl]cyclobutyl]benzene
CID 91148792
2-methyl-2-(4-methylphenyl)oxane
CID 132966146
N,N-dimethyl-1-[1-(4-methylphenyl)cyclopentyl]methanamine
CID 21365310

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-1,6-bis(4-methylphenyl)bicyclo[4.2.0]octane?
The IUPAC name of (1S,6S)-1,6-bis(4-methylphenyl)bicyclo[4.2.0]octane (CID 15247724) is (1S,6S)-1,6-bis(4-methylphenyl)bicyclo[4.2.0]octane.
What is the SMILES notation for (1S,6S)-1,6-bis(4-methylphenyl)bicyclo[4.2.0]octane?
The canonical SMILES for (1S,6S)-1,6-bis(4-methylphenyl)bicyclo[4.2.0]octane is Cc1ccc([C@@]23CCCC[C@@]2(c2ccc(C)cc2)CC3)cc1.
What is the InChIKey of (1S,6S)-1,6-bis(4-methylphenyl)bicyclo[4.2.0]octane?
The InChIKey is UGFGSSUOHQFVEU-VXKWHMMOSA-N. The full InChI is InChI=1S/C22H26/c1-17-5-9-19(10-6-17)21-13-3-4-14-22(21,16-15-21)20-11-7-18(2)8-12-20/h5-12H,3-4,13-16H2,1-2H3/t21-,22-/m0/s1.
What are the key properties of (1S,6S)-1,6-bis(4-methylphenyl)bicyclo[4.2.0]octane?
(1S,6S)-1,6-bis(4-methylphenyl)bicyclo[4.2.0]octane has a molecular weight of 290.45 g/mol, XLogP of 5.85, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-1,6-bis(4-methylphenyl)bicyclo[4.2.0]octane is sourced from PubChem (CID 15247724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).