(2R)-1-[2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-2-methylbut-3-en-2-ol
PubChem CID: 5321053
Connections displayed (default: 10).
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| Topological Polar Surface Area | 40.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 437.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2R)-1-[2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-2-methylbut-3-en-2-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C19H32O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YJLWCUHAERZZBY-VCCMTOOWSA-N |
| Fcsp3 | 0.7894736842105263 |
| Logs | -5.06 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.053 |
| Compound Name | (2R)-1-[2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-2-methylbut-3-en-2-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 292.24 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 292.24 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 292.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.827370599999999 |
| Inchi | InChI=1S/C19H32O2/c1-6-18(4,21)12-15-14(13-20)8-9-16-17(2,3)10-7-11-19(15,16)5/h6,8,15-16,20-21H,1,7,9-13H2,2-5H3/t15?,16?,18-,19?/m0/s1 |
| Smiles | CC1(CCCC2(C1CC=C(C2C[C@](C)(C=C)O)CO)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Carthamus Tinctorius (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Sagittaria Sagittifolia (Plant) Rel Props:Source_db:cmaup_ingredients