[1-methyl-1-[(9R)-9-(3-methylbut-2-enoyloxy)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]ethyl] (E)-2-methylbut-2-enoate
PubChem CID: 53297351
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| Compound Synonyms | CHEBI:2808, Q27105825, [1-methyl-1-[(9R)-9-(3-methylbut-2-enoyloxy)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]ethyl] (E)-2-methylbut-2-enoate |
|---|---|
| Topological Polar Surface Area | 88.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 831.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 2-[(9R)-9-(3-methylbut-2-enoyloxy)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]propan-2-yl (E)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.6 |
| Molecular Formula | C24H26O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CRQDVOOXGMAUAP-WSRXYXLGSA-N |
| Fcsp3 | 0.375 |
| Logs | -4.091 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.798 |
| Compound Name | [1-methyl-1-[(9R)-9-(3-methylbut-2-enoyloxy)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-8-yl]ethyl] (E)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 426.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 426.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.0877926774193565 |
| Inchi | InChI=1S/C24H26O7/c1-7-14(4)23(27)31-24(5,6)22-21(30-18(26)12-13(2)3)19-16(28-22)10-8-15-9-11-17(25)29-20(15)19/h7-12,21-22H,1-6H3/b14-7+/t21-,22?/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)OC(C)(C)C1[C@@H](C2=C(O1)C=CC3=C2OC(=O)C=C3)OC(=O)C=C(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Archangelica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Angelica Keiskei (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cnidium Monnieri (Plant) Rel Props:Source_db:cmaup_ingredients