4-prop-2-enyl-2-[5-prop-2-enyl-2-[[(2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]phenyl]phenol
PubChem CID: 13337239
Connections displayed (default: 10).
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| Topological Polar Surface Area | 29.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 624.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 4-prop-2-enyl-2-[5-prop-2-enyl-2-[[(2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]phenyl]phenol |
| Prediction Hob | 1.0 |
| Xlogp | 8.3 |
| Molecular Formula | C28H34O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WDJOGJXRIXJSCD-LDCMCGJDSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -7.002 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.991 |
| Compound Name | 4-prop-2-enyl-2-[5-prop-2-enyl-2-[[(2R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]phenyl]phenol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 402.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 402.256 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 402.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.380083600000002 |
| Inchi | InChI=1S/C28H34O2/c1-6-8-19-10-12-24(29)22(16-19)23-17-20(9-7-2)11-13-25(23)30-26-18-21-14-15-28(26,5)27(21,3)4/h6-7,10-13,16-17,21,26,29H,1-2,8-9,14-15,18H2,3-5H3/t21?,26-,28?/m1/s1 |
| Smiles | CC1(C2CCC1([C@@H](C2)OC3=C(C=C(C=C3)CC=C)C4=C(C=CC(=C4)CC=C)O)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Magnolia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients