2,3,7,9-Tetrahydroxy-4,8,10-tris(3-methylbut-2-enyl)benzo[b][1,4]benzodioxepin-6-one
PubChem CID: 10504902
Connections displayed (default: 10).
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| Topological Polar Surface Area | 116.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 834.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,3,7,9-tetrahydroxy-4,8,10-tris(3-methylbut-2-enyl)benzo[b][1,4]benzodioxepin-6-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.8 |
| Molecular Formula | C28H32O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QNAGATQUKNWGFB-UHFFFAOYSA-N |
| Fcsp3 | 0.3214285714285714 |
| Logs | -2.237 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.09 |
| Compound Name | 2,3,7,9-Tetrahydroxy-4,8,10-tris(3-methylbut-2-enyl)benzo[b][1,4]benzodioxepin-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 480.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 480.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 480.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.622667685714287 |
| Inchi | InChI=1S/C28H32O7/c1-14(2)7-10-17-23(30)18(11-8-15(3)4)27-22(25(17)32)28(33)35-26-19(12-9-16(5)6)24(31)20(29)13-21(26)34-27/h7-9,13,29-32H,10-12H2,1-6H3 |
| Smiles | CC(=CCC1=C(C(=C2C(=C1O)C(=O)OC3=C(O2)C=C(C(=C3CC=C(C)C)O)O)CC=C(C)C)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Liatris Provincialis (Plant) Rel Props:Source_db:cmaup_ingredients