(1R,2S,4R)-Neo-dihydrocarveol
PubChem CID: 443164
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | (+)-neodihydrocarveol, (1R,2S,4R)-Neo-dihydrocarveol, 20549-48-8, (1R,2S,4R)-p-menth-8-en-2-ol, Cyclohexanol, 2-methyl-5-(1-methylethenyl)-, (1S,2R,5R)-, (1S,2R,5R)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-ol, CHEBI:152, (1R,2S,4R)-neodihydrocarveol, SCHEMBL15012315, DTXSID80332058, DTXSID901019352, AKOS040735384, LMPR0102090032, DB-309668, (1S,2R,5R)-2-Methyl-5-isopropenylcyclohexanol, (1S,2R,5R)-5-isopropenyl-2-methylcyclohexanol, (1S,2r,5r)-2-methyl -5-isopropenylcyclohexanol, Q27105260, (1S,2R,5R)-2-methyl-5-(prop-1-en-2-yl)cyclohexanol, (1S,2R,5R)-2-Methyl-5-(prop-1-en-2-yl)cyclohexan-1-ol |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 11.0 |
| Description | Neodihydrocarveol, also known as (1r,2s,4r)-neo-dihydrocarveol or (1s,2r,5r)-5-isopropenyl-2-methylcyclohexanol, is a member of the class of compounds known as menthane monoterpenoids. Menthane monoterpenoids 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. Thus, neodihydrocarveol is considered to be an isoprenoid lipid molecule. Neodihydrocarveol is slightly soluble (in water) and an extremely weak acidic compound (based on its pKa). Neodihydrocarveol can be found in caraway and spearmint, which makes neodihydrocarveol a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 151.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,2R,5R)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C10H18O |
| Prediction Swissadme | 1.0 |
| Inchi Key | KRCZYMFUWVJCLI-BBBLOLIVSA-N |
| Fcsp3 | 0.8 |
| Logs | -2.072 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.994 |
| Synonyms | Cyclohexanol, 2-methyl-5-(1-methylethenyl)-, (1alpha,2alpha,5beta)-, Cyclohexanol, 2-methyl-5-(1-methylethenyl)-, (1R,2S,5S)-rel-, Neocarveol, dihydro-, p-Menth-8-en-2-ol, cis-1,2,trans-1,4- (8CI) |
| Compound Name | (1R,2S,4R)-Neo-dihydrocarveol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 154.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 154.136 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 154.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7526686000000002 |
| Inchi | InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-11H,1,4-6H2,2-3H3/t8-,9-,10+/m1/s1 |
| Smiles | C[C@@H]1CC[C@H](C[C@@H]1O)C(=C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Carum Carvi (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Houttuynia Cordata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Mentha Longifolia (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Mentha Spicata (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Perilla Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients