(3R,4R)-12-ethoxy-6-methyl-3-(2-methylprop-1-enyl)-11-propan-2-yl-2-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-4-ol
PubChem CID: 162853517
Connections displayed (default: 10).
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| Topological Polar Surface Area | 38.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 482.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (3R,4R)-12-ethoxy-6-methyl-3-(2-methylprop-1-enyl)-11-propan-2-yl-2-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-4-ol |
| Prediction Hob | 1.0 |
| Xlogp | 5.4 |
| Molecular Formula | C22H28O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OTUPBCGZQLZEQS-XLIONFOSSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -6.402 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.685 |
| Compound Name | (3R,4R)-12-ethoxy-6-methyl-3-(2-methylprop-1-enyl)-11-propan-2-yl-2-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-4-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 340.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 340.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 340.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.4037706 |
| Inchi | InChI=1S/C22H28O3/c1-7-24-21-16(13(4)5)11-15-9-8-14(6)18-19(15)22(21)25-17(20(18)23)10-12(2)3/h8-11,13,17,20,23H,7H2,1-6H3/t17-,20+/m1/s1 |
| Smiles | CCOC1=C(C=C2C=CC(=C3C2=C1O[C@@H]([C@@H]3O)C=C(C)C)C)C(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Keiskei (Plant) Rel Props:Source_db:cmaup_ingredients