cis-(1S,3S)-6-[(3Z)-5-hydroxy-3-methylpenta-1,3-dienylidene]-1,5,5-trimethylcyclohexane-1,3-diol

C15H24O3 — CID 11064913

IUPACcis-(1S,3S)-6-[(3Z)-5-hydroxy-3-methylpenta-1,3-dienylidene]-1,5,5-trimethylcyclohexane-1,3-diol
SMILESC/C(C=C=C1C(C)(C)C[C@H](O)C[C@]1(C)O)=C/CO
InChIInChI=1S/C15H24O3/c1-11(7-8-16)5-6-13-14(2,3)9-12(17)10-15(13,4)18/h5,7,12,16-18H,8-10H2,1-4H3/b11-7-/t6?,12-,15-/m0/s1
InChIKeyYIILVILYAAMZNM-KSTDVJKGSA-N
MW252.35 g/mol
LogP1.94
Rot. Bonds2

About cis-(1S,3S)-6-[(3Z)-5-hydroxy-3-methylpenta-1,3-dienylidene]-1,5,5-trimethylcyclohexane-1,3-diol

cis-(1S,3S)-6-[(3Z)-5-hydroxy-3-methylpenta-1,3-dienylidene]-1,5,5-trimethylcyclohexane-1,3-diol (PubChem CID 11064913) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is cis-(1S,3S)-6-[(3Z)-5-hydroxy-3-methylpenta-1,3-dienylidene]-1,5,5-trimethylcyclohexane-1,3-diol.

Molecular Properties

Compound Namecis-(1S,3S)-6-[(3Z)-5-hydroxy-3-methylpenta-1,3-dienylidene]-1,5,5-trimethylcyclohexane-1,3-diol
PubChem CID11064913
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Namecis-(1S,3S)-6-[(3Z)-5-hydroxy-3-methylpenta-1,3-dienylidene]-1,5,5-trimethylcyclohexane-1,3-diol
SMILESC/C(C=C=C1C(C)(C)C[C@H](O)C[C@]1(C)O)=C/CO
InChIInChI=1S/C15H24O3/c1-11(7-8-16)5-6-13-14(2,3)9-12(17)10-15(13,4)18/h5,7,12,16-18H,8-10H2,1-4H3/b11-7-/t6?,12-,15-/m0/s1
InChIKeyYIILVILYAAMZNM-KSTDVJKGSA-N
XLogP1.94
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

trans-(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-[(3E)-5-hydroxy-3-methylpenta-1,3-dienylidene]-1,3,3-trimethylcyclohexan-1-ol
CID 15126478
cis-(1S,3S)-6-(3-hydroxybut-1-enylidene)-1,5,5-trimethylcyclohexane-1,3-diol
CID 134994882
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
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
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
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
(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
[(1S,3R)-3-hydroxy-4-[(3E,5E,7E,9E,11E,13E,15E)-18-[(1R,4R,6S)-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 59370904
5-[11-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-2,9-dimethylundeca-2,4,6,8,10-pentaenylidene]-3-[2-(4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl)ethenyl]furan-2-one
CID 74052452
[6-[18-(2,4-dihydroxy-2,6,6-trimethylcyclohexylidene)-3-formyl-7,12,16-trimethyloctadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl] acetate
CID 163035951

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3S)-6-[(3Z)-5-hydroxy-3-methylpenta-1,3-dienylidene]-1,5,5-trimethylcyclohexane-1,3-diol?
The IUPAC name of cis-(1S,3S)-6-[(3Z)-5-hydroxy-3-methylpenta-1,3-dienylidene]-1,5,5-trimethylcyclohexane-1,3-diol (CID 11064913) is cis-(1S,3S)-6-[(3Z)-5-hydroxy-3-methylpenta-1,3-dienylidene]-1,5,5-trimethylcyclohexane-1,3-diol.
What is the SMILES notation for cis-(1S,3S)-6-[(3Z)-5-hydroxy-3-methylpenta-1,3-dienylidene]-1,5,5-trimethylcyclohexane-1,3-diol?
The canonical SMILES for cis-(1S,3S)-6-[(3Z)-5-hydroxy-3-methylpenta-1,3-dienylidene]-1,5,5-trimethylcyclohexane-1,3-diol is C/C(C=C=C1C(C)(C)C[C@H](O)C[C@]1(C)O)=C/CO.
What is the InChIKey of cis-(1S,3S)-6-[(3Z)-5-hydroxy-3-methylpenta-1,3-dienylidene]-1,5,5-trimethylcyclohexane-1,3-diol?
The InChIKey is YIILVILYAAMZNM-KSTDVJKGSA-N. The full InChI is InChI=1S/C15H24O3/c1-11(7-8-16)5-6-13-14(2,3)9-12(17)10-15(13,4)18/h5,7,12,16-18H,8-10H2,1-4H3/b11-7-/t6?,12-,15-/m0/s1.
What are the key properties of cis-(1S,3S)-6-[(3Z)-5-hydroxy-3-methylpenta-1,3-dienylidene]-1,5,5-trimethylcyclohexane-1,3-diol?
cis-(1S,3S)-6-[(3Z)-5-hydroxy-3-methylpenta-1,3-dienylidene]-1,5,5-trimethylcyclohexane-1,3-diol has a molecular weight of 252.35 g/mol, XLogP of 1.94, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3S)-6-[(3Z)-5-hydroxy-3-methylpenta-1,3-dienylidene]-1,5,5-trimethylcyclohexane-1,3-diol is sourced from PubChem (CID 11064913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).