11-Gorgiacerol
PubChem CID: 10619278
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| Compound Synonyms | 11-Gorgiacerol, Methyl (2R,3R,7R,9R)-7-hydroxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),11-triene-12-carboxylate, 11-epigorgiacerol, methyl (2R,3R,7R,9R)-7-hydroxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo(9.2.1.13,6)pentadeca-1(13),6(15),11-triene-12-carboxylate |
|---|---|
| Topological Polar Surface Area | 86.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 693.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (2R,3R,7R,9R)-7-hydroxy-5-oxo-2,9-bis(prop-1-en-2-yl)-4,14-dioxatricyclo[9.2.1.13,6]pentadeca-1(13),6(15),11-triene-12-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C21H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MNRPADZXFBZZNX-SNTIZLKRSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -4.643 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.771 |
| Compound Name | 11-Gorgiacerol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 372.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 372.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 372.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.2270224370370375 |
| Inchi | InChI=1S/C21H24O6/c1-10(2)12-6-15(22)13-8-18(27-21(13)24)19(11(3)4)17-9-14(20(23)25-5)16(7-12)26-17/h8-9,12,15,18-19,22H,1,3,6-7H2,2,4-5H3/t12-,15-,18-,19+/m1/s1 |
| Smiles | CC(=C)[C@@H]1C[C@H](C2=C[C@H]([C@H](C3=CC(=C(C1)O3)C(=O)OC)C(=C)C)OC2=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Glauca (Plant) Rel Props:Source_db:cmaup_ingredients