Bisaborosaol A
PubChem CID: 195819
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| Compound Synonyms | Bisaborosaol A, 135970-39-7, methyl (4R)-4-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]cyclohexene-1-carboxylate, methyl (4R)-4-((2S)-2-hydroxy-6-methylhept-5-en-2-yl)cyclohexene-1-carboxylate, DTXSID90929195, Methyl 4-(2-hydroxy-6-methylhept-5-en-2-yl)cyclohex-1-ene-1-carboxylate |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 377.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | methyl (4R)-4-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]cyclohexene-1-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C16H26O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZOJSSXJDOHFOTI-HOCLYGCPSA-N |
| Fcsp3 | 0.6875 |
| Logs | -3.511 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.162 |
| Compound Name | Bisaborosaol A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 266.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 266.188 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 266.38 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2690622 |
| Inchi | InChI=1S/C16H26O3/c1-12(2)6-5-11-16(3,18)14-9-7-13(8-10-14)15(17)19-4/h6-7,14,18H,5,8-11H2,1-4H3/t14-,16-/m0/s1 |
| Smiles | CC(=CCC[C@@](C)([C@@H]1CCC(=CC1)C(=O)OC)O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rosa Rugosa (Plant) Rel Props:Source_db:cmaup_ingredients