cis-(1S,3S)-6-(3-hydroxybut-1-enylidene)-1,5,5-trimethylcyclohexane-1,3-diol

C13H22O3 — CID 134994882

IUPACcis-(1S,3S)-6-(3-hydroxybut-1-enylidene)-1,5,5-trimethylcyclohexane-1,3-diol
SMILESCC(O)C=C=C1C(C)(C)C[C@H](O)C[C@]1(C)O
InChIInChI=1S/C13H22O3/c1-9(14)5-6-11-12(2,3)7-10(15)8-13(11,4)16/h5,9-10,14-16H,7-8H2,1-4H3/t6?,9?,10-,13-/m0/s1
InChIKeyOWFGLXIJMKELAW-HOJAYNRLSA-N
MW226.32 g/mol
LogP1.38
Rot. Bonds1

About cis-(1S,3S)-6-(3-hydroxybut-1-enylidene)-1,5,5-trimethylcyclohexane-1,3-diol

cis-(1S,3S)-6-(3-hydroxybut-1-enylidene)-1,5,5-trimethylcyclohexane-1,3-diol (PubChem CID 134994882) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is cis-(1S,3S)-6-(3-hydroxybut-1-enylidene)-1,5,5-trimethylcyclohexane-1,3-diol.

Molecular Properties

Compound Namecis-(1S,3S)-6-(3-hydroxybut-1-enylidene)-1,5,5-trimethylcyclohexane-1,3-diol
PubChem CID134994882
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Namecis-(1S,3S)-6-(3-hydroxybut-1-enylidene)-1,5,5-trimethylcyclohexane-1,3-diol
SMILESCC(O)C=C=C1C(C)(C)C[C@H](O)C[C@]1(C)O
InChIInChI=1S/C13H22O3/c1-9(14)5-6-11-12(2,3)7-10(15)8-13(11,4)16/h5,9-10,14-16H,7-8H2,1-4H3/t6?,9?,10-,13-/m0/s1
InChIKeyOWFGLXIJMKELAW-HOJAYNRLSA-N
XLogP1.38
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-(3-hydroxybut-1-enylidene)-1,4,4-trimethylcyclopentane-1,3-diol
CID 15713909
cis-(1S,3S)-6-[(3Z)-5-hydroxy-3-methylpenta-1,3-dienylidene]-1,5,5-trimethylcyclohexane-1,3-diol
CID 11064913
trans-(1R,3S)-6-[(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexyl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenylidene]-1,5,5-trimethylcyclohexane-1,3-diol
CID 163054441
(1E,3E,5E,7E,9E,11E,13E,15E)-1,18-bis[(2R,4S)-2,4-dihydroxy-2,6,6-trimethylcyclohexylidene]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one
CID 134749967
cis-(1S,3S)-6-[(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1R,4S,6S)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenylidene]-1,5,5-trimethylcyclohexane-1,3-diol
CID 162910896
6-[(3E,5E,7E,9E,11Z,13Z,15E,17E)-18-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenylidene]-1,5,5-trimethylcyclohexane-1,3-diol
CID 5320120
trans-(1R,3S)-6-[18-[(1R,4S,6S)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenylidene]-1,5,5-trimethylcyclohexane-1,3-diol
CID 162910894
3-[18-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-6-hydroxy-2,4,4-trimethylcyclohex-2-en-1-one
CID 75149540
[(1S,3R)-3-hydroxy-4-(2-iodoethenylidene)-3,5,5-trimethylcyclohexyl] acetate
CID 139114406
(1S)-4-[(3S)-3-hydroxybut-1-enyl]-3-(hydroxymethyl)-5,5-dimethylcyclohex-3-en-1-ol
CID 163025926
6-[18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenylidene]-1,5,5-trimethylcyclohexane-1,3-diol;1-[18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15-octaen-17-ynyl]-2,6,6-trimethylcyclohexane-1,2,4-triol
CID 139291276
(3E,5E,7E,9E,11E,13E,15E)-18-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-1-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one;[3-hydroxy-4-[(3E,5E,7E,9E,11E,13E,15E)-18-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)-3,7,12,16-tetramethyl-17-oxooctadeca-1,3,5,7,9,11,13,15-octaenylidene]-3,5,5-trimethylcyclohexyl] acetate
CID 87544375

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3S)-6-(3-hydroxybut-1-enylidene)-1,5,5-trimethylcyclohexane-1,3-diol?
The IUPAC name of cis-(1S,3S)-6-(3-hydroxybut-1-enylidene)-1,5,5-trimethylcyclohexane-1,3-diol (CID 134994882) is cis-(1S,3S)-6-(3-hydroxybut-1-enylidene)-1,5,5-trimethylcyclohexane-1,3-diol.
What is the SMILES notation for cis-(1S,3S)-6-(3-hydroxybut-1-enylidene)-1,5,5-trimethylcyclohexane-1,3-diol?
The canonical SMILES for cis-(1S,3S)-6-(3-hydroxybut-1-enylidene)-1,5,5-trimethylcyclohexane-1,3-diol is CC(O)C=C=C1C(C)(C)C[C@H](O)C[C@]1(C)O.
What is the InChIKey of cis-(1S,3S)-6-(3-hydroxybut-1-enylidene)-1,5,5-trimethylcyclohexane-1,3-diol?
The InChIKey is OWFGLXIJMKELAW-HOJAYNRLSA-N. The full InChI is InChI=1S/C13H22O3/c1-9(14)5-6-11-12(2,3)7-10(15)8-13(11,4)16/h5,9-10,14-16H,7-8H2,1-4H3/t6?,9?,10-,13-/m0/s1.
What are the key properties of cis-(1S,3S)-6-(3-hydroxybut-1-enylidene)-1,5,5-trimethylcyclohexane-1,3-diol?
cis-(1S,3S)-6-(3-hydroxybut-1-enylidene)-1,5,5-trimethylcyclohexane-1,3-diol has a molecular weight of 226.32 g/mol, XLogP of 1.38, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3S)-6-(3-hydroxybut-1-enylidene)-1,5,5-trimethylcyclohexane-1,3-diol is sourced from PubChem (CID 134994882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).