alpha-Nootkatol
PubChem CID: 9815881
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| Compound Synonyms | alpha-Nootkatol, cis-nootkatol, 2-epinootkatol, 2beta-hydroxyvalencene, CHEBI:142043, .alpha.-Nootkatol, (2R,4R,4aS,6R)-4,4a-dimethyl-6-(prop-1-en-2-yl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-ol, 4alpha,4aalpha-dimethyl-6beta-(1-methylethenyl)-2,3,4,4a,5,6,7,8-octahydronaphthalene-2beta-ol, SCHEMBL14355512, (2R,4R,4aS,6R)-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 328.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2R,4R,4aS,6R)-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol |
| Prediction Hob | 0.0 |
| Xlogp | 3.9 |
| Molecular Formula | C15H24O |
| Prediction Swissadme | 1.0 |
| Inchi Key | GFNWRKNVTHDNPV-GBOPCIDUSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -4.359 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.048 |
| Compound Name | alpha-Nootkatol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 220.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 220.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6287072 |
| Inchi | InChI=1S/C15H24O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12,14,16H,1,5-7,9H2,2-4H3/t11-,12-,14-,15+/m1/s1 |
| Smiles | C[C@@H]1C[C@H](C=C2[C@]1(C[C@@H](CC2)C(=C)C)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alpinia Oxyphylla (Plant) Rel Props:Source_db:cmaup_ingredients