Arundinone A
PubChem CID: 71524404
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| Compound Synonyms | Arundinone A, [(3R)-8-methoxy-3-methyl-1-oxo-3,4-dihydroisochromen-5-yl]methyl acetate, ((3R)-8-methoxy-3-methyl-1-oxo-3,4-dihydroisochromen-5-yl)methyl acetate, ((3R)-8-Methoxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-5-yl)methyl acetic acid, [(3R)-8-Methoxy-3-methyl-1-oxo-3,4-dihydro-1H-2-benzopyran-5-yl]methyl acetic acid, CHEBI:212906 |
|---|---|
| Topological Polar Surface Area | 61.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 354.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(3R)-8-methoxy-3-methyl-1-oxo-3,4-dihydroisochromen-5-yl]methyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C14H16O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BNLIPZURMXLZCY-MRVPVSSYSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -2.745 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.438 |
| Compound Name | Arundinone A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 264.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 264.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.645201610526315 |
| Inchi | InChI=1S/C14H16O5/c1-8-6-11-10(7-18-9(2)15)4-5-12(17-3)13(11)14(16)19-8/h4-5,8H,6-7H2,1-3H3/t8-/m1/s1 |
| Smiles | C[C@@H]1CC2=C(C=CC(=C2C(=O)O1)OC)COC(=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Pharicus (Plant) Rel Props:Source_db:cmaup_ingredients