cis-(2R,5S)-5-[(2S)-1,2-dihydroxypropan-2-yl]-2-methyl-2-(4-oxopentyl)cyclohexan-1-one

C15H26O4 — CID 101163519

IUPACcis-(2R,5S)-5-[(2S)-1,2-dihydroxypropan-2-yl]-2-methyl-2-(4-oxopentyl)cyclohexan-1-one
SMILESCC(=O)CCC[C@]1(C)CC[C@H]([C@](C)(O)CO)CC1=O
InChIInChI=1S/C15H26O4/c1-11(17)5-4-7-14(2)8-6-12(9-13(14)18)15(3,19)10-16/h12,16,19H,4-10H2,1-3H3/t12-,14+,15+/m0/s1
InChIKeyOOWSYPZXYUUKPC-NWANDNLSSA-N
MW270.37 g/mol
LogP1.86
Rot. Bonds6

About cis-(2R,5S)-5-[(2S)-1,2-dihydroxypropan-2-yl]-2-methyl-2-(4-oxopentyl)cyclohexan-1-one

cis-(2R,5S)-5-[(2S)-1,2-dihydroxypropan-2-yl]-2-methyl-2-(4-oxopentyl)cyclohexan-1-one (PubChem CID 101163519) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is cis-(2R,5S)-5-[(2S)-1,2-dihydroxypropan-2-yl]-2-methyl-2-(4-oxopentyl)cyclohexan-1-one.

Molecular Properties

Compound Namecis-(2R,5S)-5-[(2S)-1,2-dihydroxypropan-2-yl]-2-methyl-2-(4-oxopentyl)cyclohexan-1-one
PubChem CID101163519
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Namecis-(2R,5S)-5-[(2S)-1,2-dihydroxypropan-2-yl]-2-methyl-2-(4-oxopentyl)cyclohexan-1-one
SMILESCC(=O)CCC[C@]1(C)CC[C@H]([C@](C)(O)CO)CC1=O
InChIInChI=1S/C15H26O4/c1-11(17)5-4-7-14(2)8-6-12(9-13(14)18)15(3,19)10-16/h12,16,19H,4-10H2,1-3H3/t12-,14+,15+/m0/s1
InChIKeyOOWSYPZXYUUKPC-NWANDNLSSA-N
XLogP1.86
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze cis-(2R,5S)-5-[(2S)-1,2-dihydroxypropan-2-yl]-2-methyl-2-(4-oxopentyl)cyclohexan-1-one with MolForge

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Related Compounds

(1S,3R,6R)-3,7,7-trimethyl-3-(4-oxopentyl)bicyclo[4.1.0]heptan-2-one
CID 10514006
(4S,4aS,7S)-7-(1,2-dihydroxypropan-2-yl)-4-hydroxy-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 102190971
(4aS,7R)-7-(1,2-dihydroxypropan-2-yl)-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 57402130
7-(1,2-dihydroxypropan-2-yl)-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 73195069
cis-(2S,5S)-2-methyl-2-(3-oxopentyl)-5-prop-1-en-2-ylcyclohexan-1-one
CID 11195724
2-methyl-2-(4-oxopentyl)cyclohexane-1,3-dione
CID 18348313
cis-(2S,5S)-2-fluoro-5-(2-fluoropropan-2-yl)-2-methylcyclohexan-1-one
CID 101139580
(3R,5R)-3-(1,2-dihydroxypropan-2-yl)-6,10-dimethylspiro[4.5]dec-9-en-8-one
CID 91884809
(1S,2S,4S)-4-[(2R)-1,2-dihydroxypropan-2-yl]-1-methylcyclohexane-1,2-diol
CID 101151712
(1S,2S,4S)-4-(1,2-dihydroxypropan-2-yl)-1-methylcyclohexane-1,2-diol
CID 100915935
(1R,2R,4S)-4-(1,2-dihydroxypropan-2-yl)-1-methylcyclohexane-1,2-diol
CID 10774556
(1S,3R,6R)-3-methyl-3-(2-oxopropyl)bicyclo[4.1.0]heptan-2-one
CID 10631224

Frequently Asked Questions

What is the IUPAC name of cis-(2R,5S)-5-[(2S)-1,2-dihydroxypropan-2-yl]-2-methyl-2-(4-oxopentyl)cyclohexan-1-one?
The IUPAC name of cis-(2R,5S)-5-[(2S)-1,2-dihydroxypropan-2-yl]-2-methyl-2-(4-oxopentyl)cyclohexan-1-one (CID 101163519) is cis-(2R,5S)-5-[(2S)-1,2-dihydroxypropan-2-yl]-2-methyl-2-(4-oxopentyl)cyclohexan-1-one.
What is the SMILES notation for cis-(2R,5S)-5-[(2S)-1,2-dihydroxypropan-2-yl]-2-methyl-2-(4-oxopentyl)cyclohexan-1-one?
The canonical SMILES for cis-(2R,5S)-5-[(2S)-1,2-dihydroxypropan-2-yl]-2-methyl-2-(4-oxopentyl)cyclohexan-1-one is CC(=O)CCC[C@]1(C)CC[C@H]([C@](C)(O)CO)CC1=O.
What is the InChIKey of cis-(2R,5S)-5-[(2S)-1,2-dihydroxypropan-2-yl]-2-methyl-2-(4-oxopentyl)cyclohexan-1-one?
The InChIKey is OOWSYPZXYUUKPC-NWANDNLSSA-N. The full InChI is InChI=1S/C15H26O4/c1-11(17)5-4-7-14(2)8-6-12(9-13(14)18)15(3,19)10-16/h12,16,19H,4-10H2,1-3H3/t12-,14+,15+/m0/s1.
What are the key properties of cis-(2R,5S)-5-[(2S)-1,2-dihydroxypropan-2-yl]-2-methyl-2-(4-oxopentyl)cyclohexan-1-one?
cis-(2R,5S)-5-[(2S)-1,2-dihydroxypropan-2-yl]-2-methyl-2-(4-oxopentyl)cyclohexan-1-one has a molecular weight of 270.37 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2R,5S)-5-[(2S)-1,2-dihydroxypropan-2-yl]-2-methyl-2-(4-oxopentyl)cyclohexan-1-one is sourced from PubChem (CID 101163519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).