6,11-Dihydroxy-12-methoxy-3,3-dimethyl-5-(3-methylbut-2-enyl)chromeno[6,5-c][1,5]benzodioxepin-7-one
PubChem CID: 25112476
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| Topological Polar Surface Area | 94.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 740.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6,11-dihydroxy-12-methoxy-3,3-dimethyl-5-(3-methylbut-2-enyl)chromeno[6,5-c][1,5]benzodioxepin-7-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.6 |
| Molecular Formula | C24H24O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VPYHBRQMDZZLDV-UHFFFAOYSA-N |
| Fcsp3 | 0.2916666666666667 |
| Logs | -2.631 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.536 |
| Compound Name | 6,11-Dihydroxy-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 | 424.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 424.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.088035412903225 |
| Inchi | InChI=1S/C24H24O7/c1-12(2)6-7-13-18(26)17-20(14-10-11-24(3,4)31-19(13)14)30-22-16(29-23(17)27)9-8-15(25)21(22)28-5/h6,8-11,25-26H,7H2,1-5H3 |
| Smiles | CC(=CCC1=C(C2=C(C3=C1OC(C=C3)(C)C)OC4=C(C=CC(=C4OC)O)OC2=O)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