(-)-dihydroedulan II
PubChem CID: 11030688
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| Compound Synonyms | (-)-dihydroedulan II, Dihydroedulan II, SCHEMBL20873434, CHEBI:87716, DTXSID601316713, Q27159863, (2S,4aR,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6-tetrahydro-2H-chromene, (2S,4aR,8aS)-2,5,5,8a-tetramethyl-3,4,4a,5,6,8a-hexahydro-2H-1-benzopyran |
|---|---|
| Topological Polar Surface Area | 9.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 254.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2S,4aR,8aS)-2,5,5,8a-tetramethyl-3,4,4a,6-tetrahydro-2H-chromene |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Is Pains | False |
| Molecular Formula | C13H22O |
| Prediction Swissadme | 0.0 |
| Inchi Key | IVTQSEFLDHBCDZ-LOWVWBTDSA-N |
| Fcsp3 | 0.8461538461538461 |
| Rotatable Bond Count | 0.0 |
| Compound Name | (-)-dihydroedulan II |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 194.167 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 194.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 194.31 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1615716 |
| Inchi | InChI=1S/C13H22O/c1-10-6-7-11-12(2,3)8-5-9-13(11,4)14-10/h5,9-11H,6-8H2,1-4H3/t10-,11+,13-/m0/s1 |
| Smiles | C[C@H]1CC[C@H]2[C@@](O1)(C=CCC2(C)C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients