methyl (1R,2R,4aS,8aS)-4a-formyl-1-[2-(furan-3-yl)ethyl]-2,5-dimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalene-1-carboxylate
PubChem CID: 14588304
Connections displayed (default: 10).
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| Topological Polar Surface Area | 73.6 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 624.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (1R,2R,4aS,8aS)-4a-formyl-1-[2-(furan-3-yl)ethyl]-2,5-dimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalene-1-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C21H26O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IVIOCNUIBXTJCP-AZKPVJIOSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -4.204 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.404 |
| Compound Name | methyl (1R,2R,4aS,8aS)-4a-formyl-1-[2-(furan-3-yl)ethyl]-2,5-dimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalene-1-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 358.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 358.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2134984923076932 |
| Inchi | InChI=1S/C21H26O5/c1-14-4-7-20(13-22)15(2)10-17(23)11-18(20)21(14,19(24)25-3)8-5-16-6-9-26-12-16/h6,9-10,12-14,18H,4-5,7-8,11H2,1-3H3/t14-,18+,20-,21-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2([C@@H]([C@]1(CCC3=COC=C3)C(=O)OC)CC(=O)C=C2C)C=O |
| Nring | 3.0 |
| 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