[(3S)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] acetate
PubChem CID: 5315865
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| Compound Synonyms | 3'-O-Acetylhamaudol, 30358-88-4, 3'-?O-?Acetylhamaudol, [(3S)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] acetate, (S)-5-Hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydro-2H,6H-pyrano[3,2-g]chromen-3-yl acetate, HY-N6892, AKOS040732294, DA-49522, MS-24697, PD125042, CS-0100502, F82433, (3S)-5-hydroxy-2,2,8-trimethyl-6-oxo-3H,4H-pyrano[3,2-g]chromen-3-yl acetate, (S)-5-Hydroxy-2,2,8-trimethyl-6-oxo-2,3,4,6-tetrahydropyrano[3,2-g]chromen-3-yl acetate |
|---|---|
| Topological Polar Surface Area | 82.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 551.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(3S)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C17H18O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZHMBJOBSCRAOAO-AWEZNQCLSA-N |
| Fcsp3 | 0.4117647058823529 |
| Logs | -4.29 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.125 |
| Compound Name | [(3S)-5-hydroxy-2,2,8-trimethyl-6-oxo-3,4-dihydropyrano[3,2-g]chromen-3-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 318.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 318.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2003541304347825 |
| Inchi | InChI=1S/C17H18O6/c1-8-5-11(19)15-13(21-8)7-12-10(16(15)20)6-14(22-9(2)18)17(3,4)23-12/h5,7,14,20H,6H2,1-4H3/t14-/m0/s1 |
| Smiles | CC1=CC(=O)C2=C(C3=C(C=C2O1)OC([C@H](C3)OC(=O)C)(C)C)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Saposhnikovia Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients