(1S,2S,3S,5R,8S,11S)-2,8-dihydroxy-5-methyl-9,14-dimethylidene-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-13-one
PubChem CID: 162920554
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 | 485.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,2S,3S,5R,8S,11S)-2,8-dihydroxy-5-methyl-9,14-dimethylidene-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-13-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.3 |
| Molecular Formula | C15H20O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VKHQBVXIXNZPGS-MRWSCNBVSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -2.047 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.189 |
| Compound Name | (1S,2S,3S,5R,8S,11S)-2,8-dihydroxy-5-methyl-9,14-dimethylidene-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-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 | 0.0 |
| Esol | -1.7669839999999999 |
| 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/h9-13,16-17H,1-2,4-6H2,3H3/t9-,10-,11+,12-,13-,15+/m0/s1 |
| Smiles | C[C@@]12CC[C@@H](C(=C)C[C@H]3[C@H]([C@@H]([C@@H]1O2)O)C(=C)C(=O)O3)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Thunbergia Laurifolia (Plant) Rel Props:Source_db:cmaup_ingredients