(1S,5R)-1,5-bis(4-methylphenyl)-8-oxabicyclo[3.2.1]octane

C21H24O — CID 101158468

IUPAC(1S,5R)-1,5-bis(4-methylphenyl)-8-oxabicyclo[3.2.1]octane
SMILESCc1ccc([C@@]23CCC[C@@](c4ccc(C)cc4)(CC2)O3)cc1
InChIInChI=1S/C21H24O/c1-16-4-8-18(9-5-16)20-12-3-13-21(22-20,15-14-20)19-10-6-17(2)7-11-19/h4-11H,3,12-15H2,1-2H3/t20-,21+
InChIKeySQGLYGPZCOGLDW-OYRHEFFESA-N
MW292.42 g/mol
LogP5.39
Rot. Bonds2

About (1S,5R)-1,5-bis(4-methylphenyl)-8-oxabicyclo[3.2.1]octane

(1S,5R)-1,5-bis(4-methylphenyl)-8-oxabicyclo[3.2.1]octane (PubChem CID 101158468) has the molecular formula C21H24O and a molecular weight of 292.42 g/mol. Its IUPAC name is (1S,5R)-1,5-bis(4-methylphenyl)-8-oxabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1S,5R)-1,5-bis(4-methylphenyl)-8-oxabicyclo[3.2.1]octane
PubChem CID101158468
Molecular FormulaC21H24O
Molecular Weight292.42 g/mol
Exact Mass292.18
IUPAC Name(1S,5R)-1,5-bis(4-methylphenyl)-8-oxabicyclo[3.2.1]octane
SMILESCc1ccc([C@@]23CCC[C@@](c4ccc(C)cc4)(CC2)O3)cc1
InChIInChI=1S/C21H24O/c1-16-4-8-18(9-5-16)20-12-3-13-21(22-20,15-14-20)19-10-6-17(2)7-11-19/h4-11H,3,12-15H2,1-2H3/t20-,21+
InChIKeySQGLYGPZCOGLDW-OYRHEFFESA-N
XLogP5.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.42
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

ethane;1-(4-methylphenyl)cyclobutan-1-amine
CID 169135941
(1S,6S)-1,6-bis(4-methylphenyl)bicyclo[4.2.0]octane
CID 15247724
ethane;1-methyl-4-[1-(4-methylphenyl)cyclopentyl]benzene
CID 123671518
2,2-bis(4-methylphenyl)oxirane
CID 12692604
1-(4-methylphenyl)cyclobutane-1-carboxylic acid
CID 23295038
1-(4-methylphenyl)cyclopentan-1-amine;hydrochloride
CID 45380293
2-methyl-2-(4-methylphenyl)oxane
CID 132966146
N,N-dimethyl-1-[1-(4-methylphenyl)cyclobutyl]methanamine
CID 59020082
(1S,2S,5R)-1,2,5-trimethyl-2-(4-methylphenyl)-6-oxabicyclo[3.1.0]hexane
CID 162935038
1-(1-cyclohexylcyclohexyl)-4-methylbenzene
CID 19365404
(1R,2S,4S,7R)-4,7-bis(4-methylphenyl)-3,8-dioxatricyclo[5.1.0.02,4]octane
CID 12038227
ethane;1-(4-methylphenyl)cyclopropane-1-carbaldehyde
CID 143873127

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-1,5-bis(4-methylphenyl)-8-oxabicyclo[3.2.1]octane?
The IUPAC name of (1S,5R)-1,5-bis(4-methylphenyl)-8-oxabicyclo[3.2.1]octane (CID 101158468) is (1S,5R)-1,5-bis(4-methylphenyl)-8-oxabicyclo[3.2.1]octane.
What is the SMILES notation for (1S,5R)-1,5-bis(4-methylphenyl)-8-oxabicyclo[3.2.1]octane?
The canonical SMILES for (1S,5R)-1,5-bis(4-methylphenyl)-8-oxabicyclo[3.2.1]octane is Cc1ccc([C@@]23CCC[C@@](c4ccc(C)cc4)(CC2)O3)cc1.
What is the InChIKey of (1S,5R)-1,5-bis(4-methylphenyl)-8-oxabicyclo[3.2.1]octane?
The InChIKey is SQGLYGPZCOGLDW-OYRHEFFESA-N. The full InChI is InChI=1S/C21H24O/c1-16-4-8-18(9-5-16)20-12-3-13-21(22-20,15-14-20)19-10-6-17(2)7-11-19/h4-11H,3,12-15H2,1-2H3/t20-,21+.
What are the key properties of (1S,5R)-1,5-bis(4-methylphenyl)-8-oxabicyclo[3.2.1]octane?
(1S,5R)-1,5-bis(4-methylphenyl)-8-oxabicyclo[3.2.1]octane has a molecular weight of 292.42 g/mol, XLogP of 5.39, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-1,5-bis(4-methylphenyl)-8-oxabicyclo[3.2.1]octane is sourced from PubChem (CID 101158468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).