(E)-5-[(3R)-2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl]-2-methylpent-3-ene-1,2-diol
PubChem CID: 11708490
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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 | 363.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (E)-5-[(3R)-2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl]-2-methylpent-3-ene-1,2-diol |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Is Pains | False |
| Molecular Formula | C15H24O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NWCZPRKNIWRXKX-IKTPGOPISA-N |
| Fcsp3 | 0.8666666666666667 |
| Rotatable Bond Count | 4.0 |
| Compound Name | (E)-5-[(3R)-2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl]-2-methylpent-3-ene-1,2-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 236.178 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 236.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 236.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.509301 |
| Inchi | InChI=1S/C15H24O2/c1-13(17,9-16)5-4-6-14(2)10-7-11-12(8-10)15(11,14)3/h4-5,10-12,16-17H,6-9H2,1-3H3/b5-4+/t10?,11?,12?,13?,14-,15?/m1/s1 |
| Smiles | C[C@]1(C2CC3C1(C3C2)C)C/C=C/C(C)(CO)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Santalum Album (Plant) Rel Props:Source_db:cmaup_ingredients