[3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] (2S,3R,6S)-2,3,6-trihydroxy-2,6-dimethyloct-7-enoate
PubChem CID: 162871354
Connections displayed (default: 10).
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| Topological Polar Surface Area | 141.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 828.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] (2S,3R,6S)-2,3,6-trihydroxy-2,6-dimethyloct-7-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.0 |
| Molecular Formula | C25H32O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WSELFFSWCDFWSR-XYHYBEPMSA-N |
| Fcsp3 | 0.48 |
| Logs | -6.263 |
| Rotatable Bond Count | 11.0 |
| Logd | 4.109 |
| Compound Name | [3-(1-hydroxy-3,4-dioxonaphthalen-2-yl)-2,2-dimethylpropyl] (2S,3R,6S)-2,3,6-trihydroxy-2,6-dimethyloct-7-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 460.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 460.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 460.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.678788054545456 |
| Inchi | InChI=1S/C25H32O8/c1-6-24(4,31)12-11-18(26)25(5,32)22(30)33-14-23(2,3)13-17-19(27)15-9-7-8-10-16(15)20(28)21(17)29/h6-10,18,26-27,31-32H,1,11-14H2,2-5H3/t18-,24-,25+/m1/s1 |
| Smiles | C[C@](CC[C@H]([C@@](C)(C(=O)OCC(C)(C)CC1=C(C2=CC=CC=C2C(=O)C1=O)O)O)O)(C=C)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aeonium Cuneatum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lithospermum Canescens (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Rhinacanthus Nasutus (Plant) Rel Props:Source_db:cmaup_ingredients