(2S)-2,6,7-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-8-ol
PubChem CID: 163185157
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 29.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 625.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2,6,7-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-8-ol |
| Prediction Hob | 0.0 |
| Xlogp | 8.9 |
| Molecular Formula | C28H42O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CDFFZXPBQHQMNM-UXRPBPJUSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -5.198 |
| Rotatable Bond Count | 9.0 |
| Logd | 5.533 |
| Compound Name | (2S)-2,6,7-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-8-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 410.318 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.318 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 410.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -7.5721804 |
| Inchi | InChI=1S/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-23(5)24(6)26(29)27(25)30-28/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3/b21-13+,22-15+/t28-/m0/s1 |
| Smiles | CC1=CC2=C(C(=C1C)O)O[C@@](CC2)(C)CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Liatris Provincialis (Plant) Rel Props:Source_db:cmaup_ingredients