[(2S)-2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]chromen-6-yl] acetate
PubChem CID: 162851546
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| Topological Polar Surface Area | 35.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 738.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(2S)-2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]chromen-6-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 8.6 |
| Molecular Formula | C29H40O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UCHDEFJNGJCEHE-PQRHETFKSA-N |
| Fcsp3 | 0.4827586206896552 |
| Logs | -6.147 |
| Rotatable Bond Count | 11.0 |
| Logd | 5.46 |
| Compound Name | [(2S)-2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]chromen-6-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 436.298 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 436.298 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 436.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -7.396793200000002 |
| Inchi | InChI=1S/C29H40O3/c1-21(2)11-8-12-22(3)13-9-14-23(4)15-10-17-29(7)18-16-26-20-27(31-25(6)30)19-24(5)28(26)32-29/h11,13,15-16,18-20H,8-10,12,14,17H2,1-7H3/b22-13+,23-15+/t29-/m0/s1 |
| Smiles | CC1=CC(=CC2=C1O[C@@](C=C2)(C)CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)OC(=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Polygala Sibirica (Plant) Rel Props:Source_db:cmaup_ingredients