[(1S)-1-[6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-8-(2-methylbutanoyl)-2-oxochromen-4-yl]propyl] acetate
PubChem CID: 70684456
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL2064608 |
|---|---|
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 895.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(1S)-1-[6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-8-(2-methylbutanoyl)-2-oxochromen-4-yl]propyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 6.8 |
| Molecular Formula | C29H38O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UTENTZJIWUVVPY-LQJVABGZSA-N |
| Fcsp3 | 0.4827586206896552 |
| Logs | -4.093 |
| Rotatable Bond Count | 12.0 |
| Logd | 4.018 |
| Compound Name | [(1S)-1-[6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-8-(2-methylbutanoyl)-2-oxochromen-4-yl]propyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 498.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 498.262 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 498.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.181674755555558 |
| Inchi | InChI=1S/C29H38O7/c1-8-18(6)26(32)25-28(34)20(14-13-17(5)12-10-11-16(3)4)27(33)24-21(15-23(31)36-29(24)25)22(9-2)35-19(7)30/h11,13,15,18,22,33-34H,8-10,12,14H2,1-7H3/b17-13+/t18?,22-/m0/s1 |
| Smiles | CC[C@@H](C1=CC(=O)OC2=C1C(=C(C(=C2C(=O)C(C)CC)O)C/C=C(\C)/CCC=C(C)C)O)OC(=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mammea Siamensis (Plant) Rel Props:Source_db:cmaup_ingredients