(2R,5S)-2-[(2R,4aR,6R,7S,8S,8aR)-7,8-dihydroxy-6-(hydroxymethyl)-2-methyl-3,4a,6,7,8,8a-hexahydropyrano[2,3-b][1,4]dioxin-2-yl]-5-methylcyclohexan-1-one
PubChem CID: 11972461
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 105.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 456.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2R,5S)-2-[(2R,4aR,6R,7S,8S,8aR)-7,8-dihydroxy-6-(hydroxymethyl)-2-methyl-3,4a,6,7,8,8a-hexahydropyrano[2,3-b][1,4]dioxin-2-yl]-5-methylcyclohexan-1-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | -0.3 |
| Is Pains | False |
| Molecular Formula | C16H26O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZJJQMILJDZZZHQ-OBIQANFMSA-N |
| Fcsp3 | 0.9375 |
| Rotatable Bond Count | 2.0 |
| Compound Name | (2R,5S)-2-[(2R,4aR,6R,7S,8S,8aR)-7,8-dihydroxy-6-(hydroxymethyl)-2-methyl-3,4a,6,7,8,8a-hexahydropyrano[2,3-b][1,4]dioxin-2-yl]-5-methylcyclohexan-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 330.168 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 330.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 330.37 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5610374 |
| Inchi | InChI=1S/C16H26O7/c1-8-3-4-9(10(18)5-8)16(2)7-21-15-14(23-16)13(20)12(19)11(6-17)22-15/h8-9,11-15,17,19-20H,3-7H2,1-2H3/t8-,9-,11+,12+,13-,14+,15+,16-/m0/s1 |
| Smiles | C[C@H]1CC[C@@H](C(=O)C1)[C@@]2(CO[C@H]3[C@H](O2)[C@H]([C@@H]([C@H](O3)CO)O)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Schizonepeta Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients