6-[4-hydroxy-2-methyl-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-methoxypyran-2-one
PubChem CID: 44237202
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| Topological Polar Surface Area | 155.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 661.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | 6-[4-hydroxy-2-methyl-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-methoxypyran-2-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 0.0 |
| Is Pains | False |
| Molecular Formula | C19H22O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KFJNVVJUICKJEQ-AUSUGGJXSA-N |
| Fcsp3 | 0.4210526315789473 |
| Rotatable Bond Count | 5.0 |
| Compound Name | 6-[4-hydroxy-2-methyl-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-methoxypyran-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 410.121 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 410.121 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 410.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.6847318965517242 |
| Inchi | InChI=1S/C19H22O10/c1-8-3-9(21)4-11(15(8)12-5-10(26-2)6-14(22)27-12)28-19-18(25)17(24)16(23)13(7-20)29-19/h3-6,13,16-21,23-25H,7H2,1-2H3/t13-,16-,17+,18-,19?/m1/s1 |
| Smiles | CC1=CC(=CC(=C1C2=CC(=CC(=O)O2)OC)OC3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aloe Vera (Plant) Rel Props:Source_db:cmaup_ingredients