1-[7-(8-Acetyl-1,5-dihydroxy-7-methylnaphthalen-2-yl)-4,8-dihydroxy-2-methylnaphthalen-1-yl]ethanone
PubChem CID: 5318000
Connections displayed (default: 10).
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| Topological Polar Surface Area | 115.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 663.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[7-(8-acetyl-1,5-dihydroxy-7-methylnaphthalen-2-yl)-4,8-dihydroxy-2-methylnaphthalen-1-yl]ethanone |
| Prediction Hob | 1.0 |
| Xlogp | 4.7 |
| Molecular Formula | C26H22O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OTBDZHFOQMTRLA-UHFFFAOYSA-N |
| Fcsp3 | 0.1538461538461538 |
| Logs | -4.415 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.751 |
| Compound Name | 1-[7-(8-Acetyl-1,5-dihydroxy-7-methylnaphthalen-2-yl)-4,8-dihydroxy-2-methylnaphthalen-1-yl]ethanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 430.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 430.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 430.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.746927200000001 |
| Inchi | InChI=1S/C26H22O6/c1-11-9-19(29)17-7-5-15(25(31)23(17)21(11)13(3)27)16-6-8-18-20(30)10-12(2)22(14(4)28)24(18)26(16)32/h5-10,29-32H,1-4H3 |
| Smiles | CC1=CC(=C2C=CC(=C(C2=C1C(=O)C)O)C3=C(C4=C(C(=CC(=C4C=C3)O)C)C(=O)C)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hemerocallis Minor (Plant) Rel Props:Source_db:cmaup_ingredients