Acetic acid, 3-hydroxy-6-isopropenyl-4,8a-dimethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-2-yl ester
PubChem CID: 540542
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| Compound Synonyms | JXXVHTJIXXYVGO-UHFFFAOYSA-N, Acetic acid, 3-hydroxy-6-isopropenyl-4,8a-dimethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-2-yl ester, 3-Hydroxy-6-isopropenyl-4,8a-dimethyl-1,2,3,5,6,7,8,8a-octahydro-2-naphthalenyl acetate # |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 463.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3-hydroxy-4,8a-dimethyl-6-prop-1-en-2-yl-2,3,5,6,7,8-hexahydro-1H-naphthalen-2-yl) acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C17H26O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JXXVHTJIXXYVGO-UHFFFAOYSA-N |
| Fcsp3 | 0.7058823529411765 |
| Logs | -5.422 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.676 |
| Compound Name | Acetic acid, 3-hydroxy-6-isopropenyl-4,8a-dimethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-2-yl ester |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 278.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 278.188 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 278.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2706304000000004 |
| Inchi | InChI=1S/C17H26O3/c1-10(2)13-6-7-17(5)9-15(20-12(4)18)16(19)11(3)14(17)8-13/h13,15-16,19H,1,6-9H2,2-5H3 |
| Smiles | CC1=C2CC(CCC2(CC(C1O)OC(=O)C)C)C(=C)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aquilaria Agallochum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aquilaria Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Dolomiaea Souliei (Plant) Rel Props:Source_db:cmaup_ingredients