[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID: 17754957
Connections displayed (default: 10).
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 498.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Molecular Formula | C19H24O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NOYGOWYVUFENNY-BPZFTQGSSA-N |
| Fcsp3 | 0.5263157894736842 |
| Logs | -4.057 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.801 |
| Compound Name | [(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 316.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 316.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.302804878260869 |
| Inchi | InChI=1S/C19H24O4/c1-18(2)13-8-9-19(18,3)16(11-13)23-17(22)7-5-12-4-6-14(20)15(21)10-12/h4-7,10,13,16,20-21H,8-9,11H2,1-3H3/b7-5+/t13-,16+,19+/m1/s1 |
| Smiles | C[C@@]12CC[C@@H](C1(C)C)C[C@@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asplenium Adiantum-Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Distemonanthus Benthamianus (Plant) Rel Props:Source_db:cmaup_ingredients