(1S,2S,3S,5R,8R,9Z,11S)-2,8-dihydroxy-5,9-dimethyl-14-methylidene-4,12-dioxatricyclo[9.3.0.03,5]tetradec-9-en-13-one
PubChem CID: 162901617
Connections displayed (default: 10).
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| Topological Polar Surface Area | 79.3 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 496.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,2S,3S,5R,8R,9Z,11S)-2,8-dihydroxy-5,9-dimethyl-14-methylidene-4,12-dioxatricyclo[9.3.0.03,5]tetradec-9-en-13-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.1 |
| Molecular Formula | C15H20O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZVUAJIRXPNJFFX-VZSZQYBSSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.148 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.631 |
| Compound Name | (1S,2S,3S,5R,8R,9Z,11S)-2,8-dihydroxy-5,9-dimethyl-14-methylidene-4,12-dioxatricyclo[9.3.0.03,5]tetradec-9-en-13-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 280.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 280.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 280.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.647284 |
| Inchi | InChI=1S/C15H20O5/c1-7-6-10-11(8(2)14(18)19-10)12(17)13-15(3,20-13)5-4-9(7)16/h6,9-13,16-17H,2,4-5H2,1,3H3/b7-6-/t9-,10+,11-,12+,13+,15-/m1/s1 |
| Smiles | C/C/1=C/[C@H]2[C@H]([C@@H]([C@H]3[C@](O3)(CC[C@H]1O)C)O)C(=C)C(=O)O2 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Thunbergia Laurifolia (Plant) Rel Props:Source_db:cmaup_ingredients