2,7,9-Trihydroxy-1-methoxy-8,10-bis(3-methylbut-2-enyl)benzo[b][1,4]benzodioxepin-6-one
PubChem CID: 25112479
Connections displayed (default: 10).
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| Topological Polar Surface Area | 105.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 694.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,7,9-trihydroxy-1-methoxy-8,10-bis(3-methylbut-2-enyl)benzo[b][1,4]benzodioxepin-6-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.2 |
| Molecular Formula | C24H26O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AWIIRXKENONLES-UHFFFAOYSA-N |
| Fcsp3 | 0.2916666666666667 |
| Logs | -3.118 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.519 |
| Compound Name | 2,7,9-Trihydroxy-1-methoxy-8,10-bis(3-methylbut-2-enyl)benzo[b][1,4]benzodioxepin-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 426.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 426.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.378034612903226 |
| Inchi | InChI=1S/C24H26O7/c1-12(2)6-8-14-19(26)15(9-7-13(3)4)21-18(20(14)27)24(28)30-17-11-10-16(25)22(29-5)23(17)31-21/h6-7,10-11,25-27H,8-9H2,1-5H3 |
| Smiles | CC(=CCC1=C(C(=C2C(=C1O)C(=O)OC3=C(O2)C(=C(C=C3)O)OC)CC=C(C)C)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rubia Tinctorum (Plant) Rel Props:Source_db:cmaup_ingredients