1H,4H-3a,8a-Epoxyazulene, hexahydro-1,4-dimethyl-7-(1-methylethenyl)-, [1S-(1I+/-,3aI(2),4I+/-,7I+/-,8aI(2))]-
PubChem CID: 101910434
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| Compound Synonyms | DTXSID001117341, 10410-05-6, 1H,4H-3a,8a-Epoxyazulene, hexahydro-1,4-dimethyl-7-(1-methylethenyl)-, [1S-(1I+/-,3aI(2),4I+/-,7I+/-,8aI(2))]- |
|---|---|
| Topological Polar Surface Area | 12.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 334.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,2S,5R,7R,8S)-2,8-dimethyl-5-prop-1-en-2-yl-11-oxatricyclo[5.3.1.01,7]undecane |
| Prediction Hob | 0.0 |
| Xlogp | 4.2 |
| Molecular Formula | C15H24O |
| Prediction Swissadme | 0.0 |
| Inchi Key | RGRYQUWGSJPMMK-VQJWOFKYSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -4.374 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.816 |
| Compound Name | 1H,4H-3a,8a-Epoxyazulene, hexahydro-1,4-dimethyl-7-(1-methylethenyl)-, [1S-(1I+/-,3aI(2),4I+/-,7I+/-,8aI(2))]- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 220.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 220.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8177072 |
| Inchi | InChI=1S/C15H24O/c1-10(2)13-6-5-11(3)14-8-7-12(4)15(14,9-13)16-14/h11-13H,1,5-9H2,2-4H3/t11-,12-,13+,14+,15+/m0/s1 |
| Smiles | C[C@H]1CC[C@H](C[C@@]23[C@@]1(O2)CC[C@@H]3C)C(=C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cyperus Rotundus (Plant) Rel Props:Source_db:cmaup_ingredients