[(3S,4R)-2,2-dimethyl-4-(3-methylbutanoyloxy)-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate
PubChem CID: 162925888
Connections displayed (default: 10).
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| Topological Polar Surface Area | 88.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 779.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(3S,4R)-2,2-dimethyl-4-(3-methylbutanoyloxy)-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C24H28O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZCYDQSUQFINRLP-MKKZQTCBSA-N |
| Fcsp3 | 0.4583333333333333 |
| Logs | -3.89 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.899 |
| Compound Name | [(3S,4R)-2,2-dimethyl-4-(3-methylbutanoyloxy)-8-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] (Z)-2-methylbut-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 428.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 428.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.9868918774193567 |
| Inchi | InChI=1S/C24H28O7/c1-7-14(4)23(27)30-22-21(29-20(26)10-13(2)3)16-11-15-8-9-19(25)28-17(15)12-18(16)31-24(22,5)6/h7-9,11-13,21-22H,10H2,1-6H3/b14-7-/t21-,22+/m1/s1 |
| Smiles | C/C=C(/C)\C(=O)O[C@H]1[C@@H](C2=C(C=C3C(=C2)C=CC(=O)O3)OC1(C)C)OC(=O)CC(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Peucedanum Praeruptorum (Plant) Rel Props:Source_db:cmaup_ingredients