(2S,3S,4S)-6-methyl-2-(4-methylphenyl)hept-5-ene-3,4-diol
PubChem CID: 163004994
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| Topological Polar Surface Area | 40.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 248.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2S,3S,4S)-6-methyl-2-(4-methylphenyl)hept-5-ene-3,4-diol |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C15H22O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CIGQSFSQDIHCFO-QEJZJMRPSA-N |
| Fcsp3 | 0.4666666666666667 |
| Logs | -2.921 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.288 |
| Compound Name | (2S,3S,4S)-6-methyl-2-(4-methylphenyl)hept-5-ene-3,4-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 234.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 234.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.249378270588235 |
| Inchi | InChI=1S/C15H22O2/c1-10(2)9-14(16)15(17)12(4)13-7-5-11(3)6-8-13/h5-9,12,14-17H,1-4H3/t12-,14-,15-/m0/s1 |
| Smiles | CC1=CC=C(C=C1)[C@H](C)[C@@H]([C@H](C=C(C)C)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agave Cantala (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Artemisia Rubripes (Plant) Rel Props:Source_db:cmaup_ingredients