2-[(2R,8S,8aR)-8-(acetyloxymethyl)-8a-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
PubChem CID: 15699274
Connections displayed (default: 10).
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| Topological Polar Surface Area | 63.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 491.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 2-[(2R,8S,8aR)-8-(acetyloxymethyl)-8a-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C17H24O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XBXNVMMUJKUYHT-UNEWFSDZSA-N |
| Fcsp3 | 0.6470588235294118 |
| Logs | -2.762 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.436 |
| Compound Name | 2-[(2R,8S,8aR)-8-(acetyloxymethyl)-8a-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 292.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 292.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 292.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.282025 |
| Inchi | InChI=1S/C17H24O4/c1-11(16(19)20)13-7-8-14-5-4-6-15(10-21-12(2)18)17(14,3)9-13/h5,13,15H,1,4,6-10H2,2-3H3,(H,19,20)/t13-,15-,17+/m1/s1 |
| Smiles | CC(=O)OC[C@H]1CCC=C2[C@@]1(C[C@@H](CC2)C(=C)C(=O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hyptis Suaveolens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Oenanthe Crocata (Plant) Rel Props:Source_db:cmaup_ingredients