8-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,3,7,9-tetrahydroxy-4-(3-methylbut-2-enyl)benzo[b][1,4]benzodioxepin-6-one
PubChem CID: 10814582
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 | 823.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,3,7,9-tetrahydroxy-4-(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 | LPILTZUCZVFKIO-LICLKQGHSA-N |
| Fcsp3 | 0.3214285714285714 |
| Logs | -2.533 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.049 |
| Compound Name | 8-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,3,7,9-tetrahydroxy-4-(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 | 1.0 |
| Esol | -7.512567685714287 |
| Inchi | InChI=1S/C28H32O7/c1-15(2)7-6-8-17(5)10-12-18-20(29)13-22-24(26(18)32)28(33)35-27-19(11-9-16(3)4)25(31)21(30)14-23(27)34-22/h7,9-10,13-14,29-32H,6,8,11-12H2,1-5H3/b17-10+ |
| Smiles | CC(=CCC/C(=C/CC1=C(C2=C(C=C1O)OC3=C(C(=C(C(=C3)O)O)CC=C(C)C)OC2=O)O)/C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Liatris Provincialis (Plant) Rel Props:Source_db:cmaup_ingredients