[(1R,2S,6R,7S,12R)-2,6-dimethyl-12-propan-2-yl-13,14-dioxatetracyclo[10.2.2.01,10.02,7]hexadec-10-en-6-yl]methanol
PubChem CID: 11267184
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| Topological Polar Surface Area | 38.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 541.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1R,2S,6R,7S,12R)-2,6-dimethyl-12-propan-2-yl-13,14-dioxatetracyclo[10.2.2.01,10.02,7]hexadec-10-en-6-yl]methanol |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C20H32O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NVECILAMICWAEO-VYJAJWGXSA-N |
| Fcsp3 | 0.9 |
| Logs | -5.053 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.345 |
| Compound Name | [(1R,2S,6R,7S,12R)-2,6-dimethyl-12-propan-2-yl-13,14-dioxatetracyclo[10.2.2.01,10.02,7]hexadec-10-en-6-yl]methanol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 320.235 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 320.235 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 320.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.1645326 |
| Inchi | InChI=1S/C20H32O3/c1-14(2)19-10-11-20(23-22-19)15(12-19)6-7-16-17(3,13-21)8-5-9-18(16,20)4/h12,14,16,21H,5-11,13H2,1-4H3/t16-,17-,18-,19-,20+/m0/s1 |
| Smiles | CC(C)[C@]12CC[C@]3(C(=C1)CC[C@@H]4[C@@]3(CCC[C@@]4(C)CO)C)OO2 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Loropetalum Chinense (Plant) Rel Props:Source_db:cmaup_ingredients