(1S,4aS,7R,7aS)-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde
PubChem CID: 162977549
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| Topological Polar Surface Area | 126.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 494.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,4aS,7R,7aS)-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | -0.4 |
| Molecular Formula | C16H24O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MRIFZKMKTDPBHR-NFYVLKOGSA-N |
| Fcsp3 | 0.8125 |
| Logs | -1.634 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.566 |
| Compound Name | (1S,4aS,7R,7aS)-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 344.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.147 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 344.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.4401320000000004 |
| Inchi | InChI=1S/C16H24O8/c1-7-2-3-9-8(4-17)6-22-15(11(7)9)24-16-14(21)13(20)12(19)10(5-18)23-16/h4,6-7,9-16,18-21H,2-3,5H2,1H3/t7-,9-,10-,11+,12-,13+,14-,15+,16+/m1/s1 |
| Smiles | C[C@@H]1CC[C@H]2[C@H]1[C@@H](OC=C2C=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ophiorrhiza Japonica (Plant) Rel Props:Source_db:cmaup_ingredients