(1S,4R,5S,8R,9S)-4-methoxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-2-ene-3-carboxylic acid
PubChem CID: 163080193
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| Topological Polar Surface Area | 46.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 467.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,4R,5S,8R,9S)-4-methoxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-2-ene-3-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 3.0 |
| Molecular Formula | C16H24O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JRFWRMCTZCWPFA-RBCQSRQPSA-N |
| Fcsp3 | 0.8125 |
| Logs | -3.498 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.319 |
| Compound Name | (1S,4R,5S,8R,9S)-4-methoxy-2,5,9-trimethyltricyclo[6.3.0.01,5]undec-2-ene-3-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 264.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 264.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2370629999999996 |
| Inchi | InChI=1S/C16H24O3/c1-9-5-8-16-10(2)12(14(17)18)13(19-4)15(16,3)7-6-11(9)16/h9,11,13H,5-8H2,1-4H3,(H,17,18)/t9-,11+,13-,15+,16+/m0/s1 |
| Smiles | C[C@H]1CC[C@@]23[C@@H]1CC[C@@]2([C@H](C(=C3C)C(=O)O)OC)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mammea Africana (Plant) Rel Props:Source_db:cmaup_ingredients