8-[(3S)-3,4-dihydroxy-4-methylpentyl]-4-hydroxy-7-methyl-3-propan-2-ylnaphthalene-1,2-dione
PubChem CID: 163015018
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 94.8 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 575.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 8-[(3S)-3,4-dihydroxy-4-methylpentyl]-4-hydroxy-7-methyl-3-propan-2-ylnaphthalene-1,2-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C20H26O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VTNDICLJEBEJPI-AWEZNQCLSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.223 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.48 |
| Compound Name | 8-[(3S)-3,4-dihydroxy-4-methylpentyl]-4-hydroxy-7-methyl-3-propan-2-ylnaphthalene-1,2-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 346.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 346.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5616226000000006 |
| Inchi | InChI=1S/C20H26O5/c1-10(2)15-17(22)13-7-6-11(3)12(16(13)19(24)18(15)23)8-9-14(21)20(4,5)25/h6-7,10,14,21-22,25H,8-9H2,1-5H3/t14-/m0/s1 |
| Smiles | CC1=C(C2=C(C=C1)C(=C(C(=O)C2=O)C(C)C)O)CC[C@@H](C(C)(C)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Keiskei (Plant) Rel Props:Source_db:cmaup_ingredients