(2R,5S)-5-hydroperoxy-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-6-en-2-ol
PubChem CID: 162899937
Connections displayed (default: 10).
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| Topological Polar Surface Area | 49.7 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 322.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2R,5S)-5-hydroperoxy-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-6-en-2-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C15H26O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UCDOXAHBJJGSNY-SOUVJXGZSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -3.041 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.944 |
| Compound Name | (2R,5S)-5-hydroperoxy-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-6-en-2-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 254.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 254.188 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 254.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.816594 |
| Inchi | InChI=1S/C15H26O3/c1-11(2)14(18-17)9-10-15(4,16)13-7-5-12(3)6-8-13/h5,13-14,16-17H,1,6-10H2,2-4H3/t13-,14-,15+/m0/s1 |
| Smiles | CC1=CC[C@@H](CC1)[C@@](C)(CC[C@@H](C(=C)C)OO)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Likiangense (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ficus Mucuso (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Heracleum Maximum (Plant) Rel Props:Source_db:cmaup_ingredients