cis-(2S,4S)-2-[(1R)-1-hydroxy-2-oxopropyl]-4-phenylcyclohexan-1-one

C15H18O3 — CID 135025232

IUPACcis-(2S,4S)-2-[(1R)-1-hydroxy-2-oxopropyl]-4-phenylcyclohexan-1-one
SMILESCC(=O)[C@H](O)[C@@H]1C[C@@H](c2ccccc2)CCC1=O
InChIInChI=1S/C15H18O3/c1-10(16)15(18)13-9-12(7-8-14(13)17)11-5-3-2-4-6-11/h2-6,12-13,15,18H,7-9H2,1H3/t12-,13+,15-/m0/s1
InChIKeyMOGDZIJBHKESOO-GUTXKFCHSA-N
MW246.31 g/mol
LogP2.09
Rot. Bonds3

About cis-(2S,4S)-2-[(1R)-1-hydroxy-2-oxopropyl]-4-phenylcyclohexan-1-one

cis-(2S,4S)-2-[(1R)-1-hydroxy-2-oxopropyl]-4-phenylcyclohexan-1-one (PubChem CID 135025232) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is cis-(2S,4S)-2-[(1R)-1-hydroxy-2-oxopropyl]-4-phenylcyclohexan-1-one.

Molecular Properties

Compound Namecis-(2S,4S)-2-[(1R)-1-hydroxy-2-oxopropyl]-4-phenylcyclohexan-1-one
PubChem CID135025232
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Namecis-(2S,4S)-2-[(1R)-1-hydroxy-2-oxopropyl]-4-phenylcyclohexan-1-one
SMILESCC(=O)[C@H](O)[C@@H]1C[C@@H](c2ccccc2)CCC1=O
InChIInChI=1S/C15H18O3/c1-10(16)15(18)13-9-12(7-8-14(13)17)11-5-3-2-4-6-11/h2-6,12-13,15,18H,7-9H2,1H3/t12-,13+,15-/m0/s1
InChIKeyMOGDZIJBHKESOO-GUTXKFCHSA-N
XLogP2.09
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 6428929
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CID 5319430
1,7-Diphenyl-6(E)-Hepten-3-One-5-Ol
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5-Hydroxy-1,7-Diphenylheptan-3-One
CID 562075
(E)-5-hydroxy-1,7-diphenylhept-1-en-3-one
CID 11208265
5-Hydroxy-3,4-diphenyl-2-cyclopenten-1-one
CID 279275
(2R,4R,5S)-4-hydroxy-5-methoxy-2-(1-phenylprop-2-enyl)cyclohexan-1-one
CID 11425454
(2R,4R,6R)-4-hydroxy-2-methoxy-6-(1-phenylprop-2-enyl)cyclohexan-1-one
CID 11448344
(2S,4R,5S)-4-hydroxy-5-methoxy-2-[(1S)-1-phenylprop-2-enyl]cyclohexan-1-one
CID 11470965
(E)-3-benzyl-6,8-dihydroxyoct-2-en-4-one
CID 25194995
5-Hydroxy-1,6-diphenylhexan-3-one
CID 44585756

Frequently Asked Questions

What is the IUPAC name of cis-(2S,4S)-2-[(1R)-1-hydroxy-2-oxopropyl]-4-phenylcyclohexan-1-one?
The IUPAC name of cis-(2S,4S)-2-[(1R)-1-hydroxy-2-oxopropyl]-4-phenylcyclohexan-1-one (CID 135025232) is cis-(2S,4S)-2-[(1R)-1-hydroxy-2-oxopropyl]-4-phenylcyclohexan-1-one.
What is the SMILES notation for cis-(2S,4S)-2-[(1R)-1-hydroxy-2-oxopropyl]-4-phenylcyclohexan-1-one?
The canonical SMILES for cis-(2S,4S)-2-[(1R)-1-hydroxy-2-oxopropyl]-4-phenylcyclohexan-1-one is CC(=O)[C@H](O)[C@@H]1C[C@@H](c2ccccc2)CCC1=O.
What is the InChIKey of cis-(2S,4S)-2-[(1R)-1-hydroxy-2-oxopropyl]-4-phenylcyclohexan-1-one?
The InChIKey is MOGDZIJBHKESOO-GUTXKFCHSA-N. The full InChI is InChI=1S/C15H18O3/c1-10(16)15(18)13-9-12(7-8-14(13)17)11-5-3-2-4-6-11/h2-6,12-13,15,18H,7-9H2,1H3/t12-,13+,15-/m0/s1.
What are the key properties of cis-(2S,4S)-2-[(1R)-1-hydroxy-2-oxopropyl]-4-phenylcyclohexan-1-one?
cis-(2S,4S)-2-[(1R)-1-hydroxy-2-oxopropyl]-4-phenylcyclohexan-1-one has a molecular weight of 246.31 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2S,4S)-2-[(1R)-1-hydroxy-2-oxopropyl]-4-phenylcyclohexan-1-one is sourced from PubChem (CID 135025232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).