(9R,10R)-10-acetoxy-8,8-dimethyl-2-oxo-2,8,9,10-tetrahydropyrano[2,3-f]chromen-9-yl 3-methylbutanoate
PubChem CID: 1070679
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| Compound Synonyms | Oprea1_639884, CHEMBL3290964, (9R,10R)-10-acetoxy-8,8-dimethyl-2-oxo-2,8,9,10-tetrahydropyrano[2,3-f]chromen-9-yl 3-methylbutanoate, (9S,10S)-10-acetoxy-8,8-dimethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-9-yl 3-methylbutanoate, 4992-73-8 |
|---|---|
| Topological Polar Surface Area | 88.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 666.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(9S,10S)-10-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl] 3-methylbutanoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C21H24O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ALKTVPFKDYZFGA-PMACEKPBSA-N |
| Fcsp3 | 0.4761904761904761 |
| Logs | -4.148 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.192 |
| Compound Name | (9R,10R)-10-acetoxy-8,8-dimethyl-2-oxo-2,8,9,10-tetrahydropyrano[2,3-f]chromen-9-yl 3-methylbutanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 388.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 388.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.080364914285716 |
| Inchi | InChI=1S/C21H24O7/c1-11(2)10-16(24)27-20-19(25-12(3)22)17-14(28-21(20,4)5)8-6-13-7-9-15(23)26-18(13)17/h6-9,11,19-20H,10H2,1-5H3/t19-,20-/m0/s1 |
| Smiles | CC(C)CC(=O)O[C@H]1[C@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Glehnia Littoralis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all