(2S)-2,6-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-8-ol
PubChem CID: 163188380
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| Topological Polar Surface Area | 29.5 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 596.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2,6-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-8-ol |
| Prediction Hob | 1.0 |
| Xlogp | 8.6 |
| Molecular Formula | C27H40O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OIQSJARKGWXUBY-NDZYPVAJSA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -5.785 |
| Rotatable Bond Count | 9.0 |
| Logd | 5.546 |
| Compound Name | (2S)-2,6-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-8-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 396.303 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 396.303 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 396.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -7.263516448275863 |
| Inchi | InChI=1S/C27H40O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-18-23(5)19-25(28)26(24)29-27/h10,12,14,18-19,28H,7-9,11,13,15-17H2,1-6H3/b21-12+,22-14+/t27-/m0/s1 |
| Smiles | CC1=CC2=C(C(=C1)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