Kessyl glycol

C15H26O3 — CID 12304812

IUPAC(1S,2S,3R,5R,6R,8S,12S)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecane-3,12-diol
SMILESC[C@@H]1C[C@H]([C@@H]2[C@@H]1C[C@H]3[C@H](C[C@@]2(OC3(C)C)C)O)O
InChIInChI=1S/C15H26O3/c1-8-5-11(16)13-9(8)6-10-12(17)7-15(13,4)18-14(10,2)3/h8-13,16-17H,5-7H2,1-4H3/t8-,9-,10+,11-,12+,13+,15+/m1/s1
InChIKeyHMTVXYYWICMXMY-YSVDCJIHSA-N
MW254.36 g/mol
LogP1.70
Rot. Bonds

About Kessyl glycol

Kessyl glycol (PubChem CID 12304812) has the molecular formula C15H26O3 and a molecular weight of 254.36 g/mol. Its IUPAC name is (1S,2S,3R,5R,6R,8S,12S)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecane-3,12-diol.

Molecular Properties

Compound NameKessyl glycol
PubChem CID12304812
Molecular FormulaC15H26O3
Molecular Weight254.36 g/mol
Exact Mass254.19
IUPAC Name(1S,2S,3R,5R,6R,8S,12S)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecane-3,12-diol
SMILESC[C@@H]1C[C@H]([C@@H]2[C@@H]1C[C@H]3[C@H](C[C@@]2(OC3(C)C)C)O)O
InChIInChI=1S/C15H26O3/c1-8-5-11(16)13-9(8)6-10-12(17)7-15(13,4)18-14(10,2)3/h8-13,16-17H,5-7H2,1-4H3/t8-,9-,10+,11-,12+,13+,15+/m1/s1
InChIKeyHMTVXYYWICMXMY-YSVDCJIHSA-N
XLogP1.70
TPSA49.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity354

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.36
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

alpha-Kessyl alcohol
CID 318771
beta-Kessyl alcohol
CID 131751163
1,5,9,9-Tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecane-3,12-diol
CID 12304811
Teuclatriol
CID 91884970
10-Epiteuclatriol
CID 101447991
(1S,2S,5S,6S,8R)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecan-2-ol
CID 101783112
1,4-Ethano-1H-cyclopent[c]oxepin-8a(3H)-ol, hexahydro-1,3,3,6-tetramethyl-, (1S,4R,5aS,6S,8aS)-
CID 91704727
(1S,3aR,4R,8R,8aR)-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4,8-triol
CID 145977616
2alpha,7-Dihydroxykessane
CID 10562917
(1S,2S,3S,5R,6R,8R,12R)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecane-3,8,12-triol
CID 10801998
(1S,2R,5R,6R,8S,12S)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecan-12-ol
CID 12304810
[(1S,2S,3R,5R,6R,8S,12S)-12-hydroxy-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecan-3-yl] acetate
CID 101635457

Frequently Asked Questions

What is the IUPAC name of Kessyl glycol?
The IUPAC name of Kessyl glycol (CID 12304812) is (1S,2S,3R,5R,6R,8S,12S)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecane-3,12-diol.
What is the SMILES notation for Kessyl glycol?
The canonical SMILES for Kessyl glycol is C[C@@H]1C[C@H]([C@@H]2[C@@H]1C[C@H]3[C@H](C[C@@]2(OC3(C)C)C)O)O.
What is the InChIKey of Kessyl glycol?
The InChIKey is HMTVXYYWICMXMY-YSVDCJIHSA-N. The full InChI is InChI=1S/C15H26O3/c1-8-5-11(16)13-9(8)6-10-12(17)7-15(13,4)18-14(10,2)3/h8-13,16-17H,5-7H2,1-4H3/t8-,9-,10+,11-,12+,13+,15+/m1/s1.
What are the key properties of Kessyl glycol?
Kessyl glycol has a molecular weight of 254.36 g/mol, XLogP of 1.70, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Kessyl glycol is sourced from PubChem (CID 12304812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).