(1R,4R)-5,6-dihydroxy-1-methoxy-4,8,8-trimethyl-1,4,9,10-tetrahydropyrano[4,3-f]chromen-2-one
PubChem CID: 163073372
Connections displayed (default: 10).
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| Topological Polar Surface Area | 85.2 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 450.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,4R)-5,6-dihydroxy-1-methoxy-4,8,8-trimethyl-1,4,9,10-tetrahydropyrano[4,3-f]chromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C16H20O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VKCBFLWECIFSKY-NXSYQRQQSA-N |
| Fcsp3 | 0.5625 |
| Logs | -3.242 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.56 |
| Compound Name | (1R,4R)-5,6-dihydroxy-1-methoxy-4,8,8-trimethyl-1,4,9,10-tetrahydropyrano[4,3-f]chromen-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 308.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 308.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 308.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.109664181818182 |
| Inchi | InChI=1S/C16H20O6/c1-7-9-10(14(20-4)15(19)21-7)8-5-6-16(2,3)22-13(8)12(18)11(9)17/h7,14,17-18H,5-6H2,1-4H3/t7-,14-/m1/s1 |
| Smiles | C[C@@H]1C2=C(C(=C3C(=C2[C@H](C(=O)O1)OC)CCC(O3)(C)C)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lactuca Serriola (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Myrica Nagi (Plant) Rel Props:Source_db:cmaup_ingredients