[(4R,6S,10R,11Z)-3-(acetyloxymethyl)-10-hydroxy-6,10-dimethyl-2,7-dioxo-5,6,8,9-tetrahydro-4H-cyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
PubChem CID: 162953125
Connections displayed (default: 10).
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| Topological Polar Surface Area | 116.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 819.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(4R,6S,10R,11Z)-3-(acetyloxymethyl)-10-hydroxy-6,10-dimethyl-2,7-dioxo-5,6,8,9-tetrahydro-4H-cyclodeca[b]furan-4-yl] 2-methylprop-2-enoate |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C21H26O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NNKKUIWISOTKMG-VWYQREOZSA-N |
| Fcsp3 | 0.5238095238095238 |
| Logs | -3.012 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.939 |
| Compound Name | [(4R,6S,10R,11Z)-3-(acetyloxymethyl)-10-hydroxy-6,10-dimethyl-2,7-dioxo-5,6,8,9-tetrahydro-4H-cyclodeca[b]furan-4-yl] 2-methylprop-2-enoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 406.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 406.163 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 406.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.467872200000001 |
| Inchi | InChI=1S/C21H26O8/c1-11(2)19(24)28-16-8-12(3)15(23)6-7-21(5,26)9-17-18(16)14(20(25)29-17)10-27-13(4)22/h9,12,16,26H,1,6-8,10H2,2-5H3/b17-9-/t12-,16+,21+/m0/s1 |
| Smiles | C[C@H]1C[C@H](C\2=C(C(=O)O/C2=C\[C@](CCC1=O)(C)O)COC(=O)C)OC(=O)C(=C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Pulchella (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Garcinia Lateriflora (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Vouacapoua Macropetala (Plant) Rel Props:Source_db:cmaup_ingredients