(1S)-MENTHYL HEXYL PHOSPHONATE GROUP

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes.

Menthane monoterpenoids

Organic compounds

Lipids and lipid-like molecules

Prenol lipids

Monoterpenoids

Calculated Property

kind Value Source
logP 4.34 ALOGPS
logS -3.9 ALOGPS
Water Solubility 3.84e-02 g/l ALOGPS
logP 4.58 ChemAxon
IUPAC Name hexyl({[(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl]oxy})phosphinic acid ChemAxon
Traditional IUPAC Name hexyl[(1R,2S,5R)-2-isopropyl-5-methylcyclohexyl]oxyphosphinic acid ChemAxon
Molecular Weight 304.4052 ChemAxon
Monoisotopic Weight 304.216731434 ChemAxon
SMILES [H][C@]1(C)CC[C@]([H])(C(C)C)[C@]([H])(C1)O[P@](O)(=O)CCCCCC ChemAxon
Molecular Formula C16H33O3P ChemAxon
InChI InChI=1S/C16H33O3P/c1-5-6-7-8-11-20(17,18)19-16-12-14(4)9-10-15(16)13(2)3/h13-16H,5-12H2,1-4H3,(H,17,18)/t14-,15+,16-/m0/s1 ChemAxon
InChIKey InChIKey=WAVIZOVSJOXCKT-XHSDSOJGSA-N ChemAxon
Polar Surface Area (PSA) 46.53 ChemAxon
Refractivity 84.04 ChemAxon
Polarizability 35.58 ChemAxon
Rotatable Bond Count 8 ChemAxon
H Bond Acceptor Count 2 ChemAxon
H Bond Donor Count 1 ChemAxon
pKa (strongest acidic) 1.93 ChemAxon
Physiological Charge -1 ChemAxon
Number of Rings 1 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Cholinesterase : in Human