cis-(2S,4S)-4-tert-butyl-2-[(1R)-1-hydroxy-2-oxopropyl]cyclohexan-1-one

C13H22O3 — CID 132558132

IUPACcis-(2S,4S)-4-tert-butyl-2-[(1R)-1-hydroxy-2-oxopropyl]cyclohexan-1-one
SMILESCC(=O)[C@H](O)[C@@H]1C[C@@H](C(C)(C)C)CCC1=O
InChIInChI=1S/C13H22O3/c1-8(14)12(16)10-7-9(13(2,3)4)5-6-11(10)15/h9-10,12,16H,5-7H2,1-4H3/t9-,10+,12-/m0/s1
InChIKeyTVJVBWSOTMHVDA-UMNHJUIQSA-N
MW226.32 g/mol
LogP1.97
Rot. Bonds2

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

cis-(2S,4S)-4-tert-butyl-2-[(1R)-1-hydroxy-2-oxopropyl]cyclohexan-1-one (PubChem CID 132558132) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is cis-(2S,4S)-4-tert-butyl-2-[(1R)-1-hydroxy-2-oxopropyl]cyclohexan-1-one.

Molecular Properties

Compound Namecis-(2S,4S)-4-tert-butyl-2-[(1R)-1-hydroxy-2-oxopropyl]cyclohexan-1-one
PubChem CID132558132
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Namecis-(2S,4S)-4-tert-butyl-2-[(1R)-1-hydroxy-2-oxopropyl]cyclohexan-1-one
SMILESCC(=O)[C@H](O)[C@@H]1C[C@@H](C(C)(C)C)CCC1=O
InChIInChI=1S/C13H22O3/c1-8(14)12(16)10-7-9(13(2,3)4)5-6-11(10)15/h9-10,12,16H,5-7H2,1-4H3/t9-,10+,12-/m0/s1
InChIKeyTVJVBWSOTMHVDA-UMNHJUIQSA-N
XLogP1.97
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2R)-2-[(1S,5S)-5-tert-butyl-2-oxocyclohexyl]-2-hydroxyacetate
CID 134859883
cis-(2S,4R)-4-tert-butyl-2-chlorocyclohexan-1-one
CID 641779
cis-(2R,4S)-4-tert-butyl-2-fluorocyclohexan-1-one
CID 11030299
(2R)-4-tert-butyl-2-fluorocyclohexan-1-one
CID 131115898
cis-(1S,5R)-5-tert-butyl-2-oxocyclohexane-1-carboxylic acid
CID 28744023
cis-(2S,4R)-4-tert-butyl-2-(hydroxymethyl)cyclohexan-1-one
CID 98617812
4-tert-butyl-2-[(S)-hydroxy-(4-nitrophenyl)methyl]cyclohexan-1-one
CID 11493232
methyl 4-(5-tert-butyl-2-oxocyclohexyl)-4-oxobutanoate
CID 15367258
(3S)-3-[(1R)-1-hydroxy-2-oxopropyl]thian-4-one
CID 132558128
2-(5-tert-butyl-2-oxocyclohexyl)ethyl acetate
CID 144805650
cis-(2R,4S)-4-tert-butyl-2-methylsulfonylcyclohexan-1-one
CID 13054620
4-tert-butyl-2-[(4-methyl-1,4-diazepan-1-yl)methyl]cyclohexan-1-one
CID 62612022

Frequently Asked Questions

What is the IUPAC name of cis-(2S,4S)-4-tert-butyl-2-[(1R)-1-hydroxy-2-oxopropyl]cyclohexan-1-one?
The IUPAC name of cis-(2S,4S)-4-tert-butyl-2-[(1R)-1-hydroxy-2-oxopropyl]cyclohexan-1-one (CID 132558132) is cis-(2S,4S)-4-tert-butyl-2-[(1R)-1-hydroxy-2-oxopropyl]cyclohexan-1-one.
What is the SMILES notation for cis-(2S,4S)-4-tert-butyl-2-[(1R)-1-hydroxy-2-oxopropyl]cyclohexan-1-one?
The canonical SMILES for cis-(2S,4S)-4-tert-butyl-2-[(1R)-1-hydroxy-2-oxopropyl]cyclohexan-1-one is CC(=O)[C@H](O)[C@@H]1C[C@@H](C(C)(C)C)CCC1=O.
What is the InChIKey of cis-(2S,4S)-4-tert-butyl-2-[(1R)-1-hydroxy-2-oxopropyl]cyclohexan-1-one?
The InChIKey is TVJVBWSOTMHVDA-UMNHJUIQSA-N. The full InChI is InChI=1S/C13H22O3/c1-8(14)12(16)10-7-9(13(2,3)4)5-6-11(10)15/h9-10,12,16H,5-7H2,1-4H3/t9-,10+,12-/m0/s1.
What are the key properties of cis-(2S,4S)-4-tert-butyl-2-[(1R)-1-hydroxy-2-oxopropyl]cyclohexan-1-one?
cis-(2S,4S)-4-tert-butyl-2-[(1R)-1-hydroxy-2-oxopropyl]cyclohexan-1-one has a molecular weight of 226.32 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2S,4S)-4-tert-butyl-2-[(1R)-1-hydroxy-2-oxopropyl]cyclohexan-1-one is sourced from PubChem (CID 132558132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).