cis-(2S,6S)-2-[(1S)-3-oxo-1,3-diphenylpropyl]-6-phenylcyclohexan-1-one

C27H26O2 — CID 102426284

IUPACcis-(2S,6S)-2-[(1S)-3-oxo-1,3-diphenylpropyl]-6-phenylcyclohexan-1-one
SMILESO=C(C[C@H](c1ccccc1)[C@@H]1CCC[C@@H](c2ccccc2)C1=O)c1ccccc1
InChIInChI=1S/C27H26O2/c28-26(22-15-8-3-9-16-22)19-25(21-13-6-2-7-14-21)24-18-10-17-23(27(24)29)20-11-4-1-5-12-20/h1-9,11-16,23-25H,10,17-19H2/t23-,24-,25+/m0/s1
InChIKeyYFUUKRUDVQHXPZ-CCDWMCETSA-N
MW382.50 g/mol
LogP6.20
Rot. Bonds6

About cis-(2S,6S)-2-[(1S)-3-oxo-1,3-diphenylpropyl]-6-phenylcyclohexan-1-one

cis-(2S,6S)-2-[(1S)-3-oxo-1,3-diphenylpropyl]-6-phenylcyclohexan-1-one (PubChem CID 102426284) has the molecular formula C27H26O2 and a molecular weight of 382.50 g/mol. Its IUPAC name is cis-(2S,6S)-2-[(1S)-3-oxo-1,3-diphenylpropyl]-6-phenylcyclohexan-1-one.

Molecular Properties

Compound Namecis-(2S,6S)-2-[(1S)-3-oxo-1,3-diphenylpropyl]-6-phenylcyclohexan-1-one
PubChem CID102426284
Molecular FormulaC27H26O2
Molecular Weight382.50 g/mol
Exact Mass382.19
IUPAC Namecis-(2S,6S)-2-[(1S)-3-oxo-1,3-diphenylpropyl]-6-phenylcyclohexan-1-one
SMILESO=C(C[C@H](c1ccccc1)[C@@H]1CCC[C@@H](c2ccccc2)C1=O)c1ccccc1
InChIInChI=1S/C27H26O2/c28-26(22-15-8-3-9-16-22)19-25(21-13-6-2-7-14-21)24-18-10-17-23(27(24)29)20-11-4-1-5-12-20/h1-9,11-16,23-25H,10,17-19H2/t23-,24-,25+/m0/s1
InChIKeyYFUUKRUDVQHXPZ-CCDWMCETSA-N
XLogP6.20
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.50
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(1S)-1-(4-methylphenyl)-3-oxo-3-phenylpropyl]cyclohexan-1-one
CID 56839839
2-[3-(4-methoxyphenyl)-3-oxo-1-phenylpropyl]cyclopentan-1-one
CID 12542865
(2R)-2-[(1R)-3-(4-methoxyphenyl)-3-oxo-1-phenylpropyl]cyclohexan-1-one
CID 867578
(3R)-1,3-diphenyl-3-[(4S)-4,5,6,7-tetrahydro-1,2,3-benzoselenadiazol-4-yl]propan-1-one
CID 56669627
(2S)-2-[(1R)-3-(3-chlorophenyl)-3-oxo-1-phenylpropyl]cyclohexan-1-one
CID 102230840
(2S)-2-[(1R)-1-(4-nitrophenyl)-3-oxo-3-phenylpropyl]cyclopentan-1-one
CID 102108457
7-(3-oxo-1,3-diphenylpropyl)-6,7-dihydro-4H-thieno[3,2-b]azepine-5,8-dione
CID 10834212
(3S)-3-(9H-fluoren-9-yl)-1,3-diphenylpropan-1-one
CID 139084691
(3R)-3-[4-[(1R)-3-oxo-1,3-diphenylpropyl]piperazin-1-yl]-1,3-diphenylpropan-1-one
CID 51617866
(3S,4R)-1,3,4-triphenylpentan-1-one
CID 101039537
3-phenacyl-1,5-diphenylpentane-1,5-dione
CID 10547136
(2S)-4-oxo-2,4-diphenylbutanoic acid
CID 6950859

Frequently Asked Questions

What is the IUPAC name of cis-(2S,6S)-2-[(1S)-3-oxo-1,3-diphenylpropyl]-6-phenylcyclohexan-1-one?
The IUPAC name of cis-(2S,6S)-2-[(1S)-3-oxo-1,3-diphenylpropyl]-6-phenylcyclohexan-1-one (CID 102426284) is cis-(2S,6S)-2-[(1S)-3-oxo-1,3-diphenylpropyl]-6-phenylcyclohexan-1-one.
What is the SMILES notation for cis-(2S,6S)-2-[(1S)-3-oxo-1,3-diphenylpropyl]-6-phenylcyclohexan-1-one?
The canonical SMILES for cis-(2S,6S)-2-[(1S)-3-oxo-1,3-diphenylpropyl]-6-phenylcyclohexan-1-one is O=C(C[C@H](c1ccccc1)[C@@H]1CCC[C@@H](c2ccccc2)C1=O)c1ccccc1.
What is the InChIKey of cis-(2S,6S)-2-[(1S)-3-oxo-1,3-diphenylpropyl]-6-phenylcyclohexan-1-one?
The InChIKey is YFUUKRUDVQHXPZ-CCDWMCETSA-N. The full InChI is InChI=1S/C27H26O2/c28-26(22-15-8-3-9-16-22)19-25(21-13-6-2-7-14-21)24-18-10-17-23(27(24)29)20-11-4-1-5-12-20/h1-9,11-16,23-25H,10,17-19H2/t23-,24-,25+/m0/s1.
What are the key properties of cis-(2S,6S)-2-[(1S)-3-oxo-1,3-diphenylpropyl]-6-phenylcyclohexan-1-one?
cis-(2S,6S)-2-[(1S)-3-oxo-1,3-diphenylpropyl]-6-phenylcyclohexan-1-one has a molecular weight of 382.50 g/mol, XLogP of 6.20, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2S,6S)-2-[(1S)-3-oxo-1,3-diphenylpropyl]-6-phenylcyclohexan-1-one is sourced from PubChem (CID 102426284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).