2,3,7,9-Tetrahydroxy-4,8-bis(3-methylbut-2-enyl)benzo[b][1,4]benzodioxepin-6-one
PubChem CID: 10501818
Connections displayed (default: 10).
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| Topological Polar Surface Area | 116.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 679.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,3,7,9-tetrahydroxy-4,8-bis(3-methylbut-2-enyl)benzo[b][1,4]benzodioxepin-6-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.9 |
| Molecular Formula | C23H24O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AGPYECDHKQOXNE-UHFFFAOYSA-N |
| Fcsp3 | 0.2608695652173913 |
| Logs | -3.049 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.97 |
| Compound Name | 2,3,7,9-Tetrahydroxy-4,8-bis(3-methylbut-2-enyl)benzo[b][1,4]benzodioxepin-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 412.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 412.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.158715600000001 |
| Inchi | InChI=1S/C23H24O7/c1-11(2)5-7-13-15(24)9-17-19(21(13)27)23(28)30-22-14(8-6-12(3)4)20(26)16(25)10-18(22)29-17/h5-6,9-10,24-27H,7-8H2,1-4H3 |
| Smiles | CC(=CCC1=C(C2=C(C=C1O)OC3=C(C(=C(C(=C3)O)O)CC=C(C)C)OC2=O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Liatris Provincialis (Plant) Rel Props:Source_db:cmaup_ingredients