methyl (4R)-4-[(E,2S)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-4-methylcyclohexene-1-carboxylate
PubChem CID: 163095978
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 450.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | methyl (4R)-4-[(E,2S)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-4-methylcyclohexene-1-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C17H28O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QCLBMEWHUVHURX-ICHOQEBTSA-N |
| Fcsp3 | 0.7058823529411765 |
| Logs | -2.471 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.0 |
| Compound Name | methyl (4R)-4-[(E,2S)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-4-methylcyclohexene-1-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 296.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 296.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 296.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.6740234000000003 |
| Inchi | InChI=1S/C17H28O4/c1-15(2,19)9-6-10-17(4,20)16(3)11-7-13(8-12-16)14(18)21-5/h6-7,9,19-20H,8,10-12H2,1-5H3/b9-6+/t16-,17-/m0/s1 |
| Smiles | C[C@]1(CCC(=CC1)C(=O)OC)[C@](C)(C/C=C/C(C)(C)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rosa Rugosa (Plant) Rel Props:Source_db:cmaup_ingredients