methyl (1R,2R,4aS,8aS)-1-[2-(furan-3-yl)ethyl]-2,5,8a-trimethyl-7-oxo-3,4,4a,8-tetrahydro-2H-naphthalene-1-carboxylate
PubChem CID: 163037212
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| Topological Polar Surface Area | 56.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 580.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (1R,2R,4aS,8aS)-1-[2-(furan-3-yl)ethyl]-2,5,8a-trimethyl-7-oxo-3,4,4a,8-tetrahydro-2H-naphthalene-1-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C21H28O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YHNNDIILNMXEKJ-KYPFXXDHSA-N |
| Fcsp3 | 0.6190476190476191 |
| Logs | -4.679 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.779 |
| Compound Name | methyl (1R,2R,4aS,8aS)-1-[2-(furan-3-yl)ethyl]-2,5,8a-trimethyl-7-oxo-3,4,4a,8-tetrahydro-2H-naphthalene-1-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 344.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 344.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.0678962 |
| Inchi | InChI=1S/C21H28O4/c1-14-11-17(22)12-20(3)18(14)6-5-15(2)21(20,19(23)24-4)9-7-16-8-10-25-13-16/h8,10-11,13,15,18H,5-7,9,12H2,1-4H3/t15-,18+,20+,21+/m1/s1 |
| Smiles | C[C@@H]1CC[C@H]2C(=CC(=O)C[C@@]2([C@]1(CCC3=COC=C3)C(=O)OC)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Flavidus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Scutellaria Indica (Plant) Rel Props:Source_db:cmaup_ingredients