(1R,2R,6R,7R,8S)-2,6,8-trihydroxy-3,7,11-trimethyl-4-propan-2-yl-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-ene-12,14-dione
PubChem CID: 10808762
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | C20H28O6 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 770.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,2R,6R,7R,8S)-2,6,8-trihydroxy-3,7,11-trimethyl-4-propan-2-yl-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-ene-12,14-dione |
| Prediction Hob | 1.0 |
| Xlogp | -0.2 |
| Molecular Formula | C20H28O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UKRWFVKYGNPCSU-IEVHPPSWSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.225 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.113 |
| Compound Name | (1R,2R,6R,7R,8S)-2,6,8-trihydroxy-3,7,11-trimethyl-4-propan-2-yl-13-oxatetracyclo[5.5.3.01,8.02,6]pentadec-3-ene-12,14-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 364.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 364.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9075156000000006 |
| Inchi | InChI=1S/C20H28O6/c1-10(2)13-8-18(24)16(5)9-14(21)26-20(19(18,25)12(13)4)15(22)11(3)6-7-17(16,20)23/h10-11,23-25H,6-9H2,1-5H3/t11?,16-,17-,18+,19+,20+/m0/s1 |
| Smiles | CC1CC[C@@]2([C@@]3(CC(=O)O[C@@]2(C1=O)[C@@]4([C@]3(CC(=C4C)C(C)C)O)O)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Persea Indica (Plant) Rel Props:Source_db:cmaup_ingredients