11-Hydroxy-12-methoxy-3,3-dimethyl-5-(3-methylbut-2-enyl)chromeno[6,5-c][1,5]benzodioxepin-7-one
PubChem CID: 25112477
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| Topological Polar Surface Area | 74.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 708.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 11-hydroxy-12-methoxy-3,3-dimethyl-5-(3-methylbut-2-enyl)chromeno[6,5-c][1,5]benzodioxepin-7-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.4 |
| Molecular Formula | C24H24O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DECGFFQPKRPMKY-UHFFFAOYSA-N |
| Fcsp3 | 0.2916666666666667 |
| Logs | -3.726 |
| Rotatable Bond Count | 3.0 |
| Logd | 5.01 |
| Compound Name | 11-Hydroxy-12-methoxy-3,3-dimethyl-5-(3-methylbut-2-enyl)chromeno[6,5-c][1,5]benzodioxepin-7-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 408.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 408.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 408.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.878690000000001 |
| Inchi | InChI=1S/C24H24O6/c1-13(2)6-7-14-12-16-20(15-10-11-24(3,4)30-19(14)15)29-22-18(28-23(16)26)9-8-17(25)21(22)27-5/h6,8-12,25H,7H2,1-5H3 |
| Smiles | CC(=CCC1=CC2=C(C3=C1OC(C=C3)(C)C)OC4=C(C=CC(=C4OC)O)OC2=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rubia Tinctorum (Plant) Rel Props:Source_db:cmaup_ingredients