trans-Cajucarin B
PubChem CID: 637430
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| Compound Synonyms | trans-Cajucarin B, 1-(2-Furan-3-yl-ethyl)-2,5-dimethyl-7-oxo-1,2,3,4,4a,7,8,8a-octahydro-naphthalene-1-carboxylic acid methyl ester, 1-naphthalenecarboxylic acid, 1-[2-(3-furanyl)ethyl]-1,2,3,4,4a,7,8,8a-octahydro-2,5-dimethyl-7-oxo-, methyl ester, (1R,2R,4aR,8aS)-, methyl (1R,2R,4aR,8aS)-1-[2-(furan-3-yl)ethyl]-2,5-dimethyl-7-oxo-2,3,4,4a,8,8a-hexahydronaphthalene-1-carboxylate, methyl rel-(1R,2R,4aR,8aS)-1-[2-(3-furyl)ethyl]-2,5-dimethyl-7-oxo-1,2,3,4,4a,7,8,8a-octahydronaphthalene-1-carboxylate, 1-naphthalenecarboxylic acid, 1-(2-(3-furanyl)ethyl)-1,2,3,4,4a,7,8,8a-octahydro-2,5-dimethyl-7-oxo-, methyl ester, (1R,2R,4aR,8aS)-, methyl (1R,2R,4aR,8aS)-1-(2-(furan-3-yl)ethyl)-2,5-dimethyl-7-oxo-2,3,4,4a,8,8a-hexahydronaphthalene-1-carboxylate, methyl rel-(1R,2R,4aR,8aS)-1-(2-(3-furyl)ethyl)-2,5-dimethyl-7-oxo-1,2,3,4,4a,7,8,8a-octahydronaphthalene-1-carboxylate |
|---|---|
| Topological Polar Surface Area | 56.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 538.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (1R,2R,4aR,8aS)-1-[2-(furan-3-yl)ethyl]-2,5-dimethyl-7-oxo-2,3,4,4a,8,8a-hexahydronaphthalene-1-carboxylate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Is Pains | False |
| Molecular Formula | C20H26O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YIQWACJXRWSNLU-QBMUGXQSSA-N |
| Fcsp3 | 0.6 |
| Rotatable Bond Count | 5.0 |
| Compound Name | trans-Cajucarin B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 330.183 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 330.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 330.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7350954666666674 |
| Inchi | InChI=1S/C20H26O4/c1-13-10-16(21)11-18-17(13)5-4-14(2)20(18,19(22)23-3)8-6-15-7-9-24-12-15/h7,9-10,12,14,17-18H,4-6,8,11H2,1-3H3/t14-,17+,18+,20-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@H]2[C@@H]([C@]1(CCC3=COC=C3)C(=O)OC)CC(=O)C=C2C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Flavidus (Plant) Rel Props:Source_db:cmaup_ingredients