(1R,4S,6S)-6-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
PubChem CID: 10950634
Connections displayed (default: 10).
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| Topological Polar Surface Area | 175.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 731.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,4S,6S)-6-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one |
| Prediction Hob | 0.0 |
| Xlogp | -2.3 |
| Molecular Formula | C21H34O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VQBKHMVEHKJJPP-CZRMCGNPSA-N |
| Fcsp3 | 0.9523809523809524 |
| Logs | -2.756 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.428 |
| Compound Name | (1R,4S,6S)-6-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 462.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.21 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 462.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.8372504000000011 |
| Inchi | InChI=1S/C21H34O11/c1-19(2)9-4-11(23)20(19,3)12(5-9)32-17-15(26)14(25)13(24)10(31-17)6-29-18-16(27)21(28,7-22)8-30-18/h9-10,12-18,22,24-28H,4-8H2,1-3H3/t9-,10-,12+,13-,14+,15-,16+,17+,18-,20+,21-/m1/s1 |
| Smiles | C[C@]12[C@H](C[C@H](C1(C)C)CC2=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@](CO4)(CO)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coriandrum Sativum (Plant) Rel Props:Source_db:cmaup_ingredients