ethane;(2R,4S,7R)-7-methyl-2,4-diphenylcyclooctan-1-one

C23H30O — CID 91576649

IUPACethane;(2R,4S,7R)-7-methyl-2,4-diphenylcyclooctan-1-one
SMILESCC.C[C@@H]1CC[C@H](c2ccccc2)C[C@H](c2ccccc2)C(=O)C1
InChIInChI=1S/C21H24O.C2H6/c1-16-12-13-19(17-8-4-2-5-9-17)15-20(21(22)14-16)18-10-6-3-7-11-18;1-2/h2-11,16,19-20H,12-15H2,1H3;1-2H3/t16-,19+,20-;/m1./s1
InChIKeyZMBAQOQUKJPASX-BDXTYCTISA-N
MW322.49 g/mol
LogP6.36
Rot. Bonds2

About ethane;(2R,4S,7R)-7-methyl-2,4-diphenylcyclooctan-1-one

ethane;(2R,4S,7R)-7-methyl-2,4-diphenylcyclooctan-1-one (PubChem CID 91576649) has the molecular formula C23H30O and a molecular weight of 322.49 g/mol. Its IUPAC name is ethane;(2R,4S,7R)-7-methyl-2,4-diphenylcyclooctan-1-one.

Molecular Properties

Compound Nameethane;(2R,4S,7R)-7-methyl-2,4-diphenylcyclooctan-1-one
PubChem CID91576649
Molecular FormulaC23H30O
Molecular Weight322.49 g/mol
Exact Mass322.23
IUPAC Nameethane;(2R,4S,7R)-7-methyl-2,4-diphenylcyclooctan-1-one
SMILESCC.C[C@@H]1CC[C@H](c2ccccc2)C[C@H](c2ccccc2)C(=O)C1
InChIInChI=1S/C21H24O.C2H6/c1-16-12-13-19(17-8-4-2-5-9-17)15-20(21(22)14-16)18-10-6-3-7-11-18;1-2/h2-11,16,19-20H,12-15H2,1H3;1-2H3/t16-,19+,20-;/m1./s1
InChIKeyZMBAQOQUKJPASX-BDXTYCTISA-N
XLogP6.36
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.49
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

trans-(2S,5R)-2,5-diphenylcyclohexan-1-one
CID 134846189
(3-methylcyclopentyl)benzene;propane
CID 142973096
(3S,4aS,8aS)-3-phenyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one
CID 124806552
trans-(2R,4S)-4-ethyl-2-phenylcyclopentan-1-one
CID 134902370
[(1S,3R)-3-methylcyclohexyl]benzene
CID 134965435
benzene;cyclopropylbenzene
CID 144638417
cis-(1R,2S)-4-phenylcyclohexane-1,2-dicarboxylic acid
CID 58895627
(3-nitrosocyclopentyl)benzene
CID 91103024
5-methyl-2-(4-propylphenyl)cyclohexan-1-one
CID 23041135
[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexyl]benzene
CID 18720884
cis-(2R,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexan-1-one
CID 10537454
1-(4-methylcyclohexyl)-4-phenylbenzene
CID 18720904

Frequently Asked Questions

What is the IUPAC name of ethane;(2R,4S,7R)-7-methyl-2,4-diphenylcyclooctan-1-one?
The IUPAC name of ethane;(2R,4S,7R)-7-methyl-2,4-diphenylcyclooctan-1-one (CID 91576649) is ethane;(2R,4S,7R)-7-methyl-2,4-diphenylcyclooctan-1-one.
What is the SMILES notation for ethane;(2R,4S,7R)-7-methyl-2,4-diphenylcyclooctan-1-one?
The canonical SMILES for ethane;(2R,4S,7R)-7-methyl-2,4-diphenylcyclooctan-1-one is CC.C[C@@H]1CC[C@H](c2ccccc2)C[C@H](c2ccccc2)C(=O)C1.
What is the InChIKey of ethane;(2R,4S,7R)-7-methyl-2,4-diphenylcyclooctan-1-one?
The InChIKey is ZMBAQOQUKJPASX-BDXTYCTISA-N. The full InChI is InChI=1S/C21H24O.C2H6/c1-16-12-13-19(17-8-4-2-5-9-17)15-20(21(22)14-16)18-10-6-3-7-11-18;1-2/h2-11,16,19-20H,12-15H2,1H3;1-2H3/t16-,19+,20-;/m1./s1.
What are the key properties of ethane;(2R,4S,7R)-7-methyl-2,4-diphenylcyclooctan-1-one?
ethane;(2R,4S,7R)-7-methyl-2,4-diphenylcyclooctan-1-one has a molecular weight of 322.49 g/mol, XLogP of 6.36, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2R,4S,7R)-7-methyl-2,4-diphenylcyclooctan-1-one is sourced from PubChem (CID 91576649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).