4-[[(Z)-3-carboxyprop-2-enoyl]oxymethyl]-10-formyl-3,9-dihydroxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid
PubChem CID: 10050480
Connections displayed (default: 10).
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| Topological Polar Surface Area | 194.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 868.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[[(Z)-3-carboxyprop-2-enoyl]oxymethyl]-10-formyl-3,9-dihydroxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 2.5 |
| Molecular Formula | C22H16O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VEGGRTFDFMUBPD-ARJAWSKDSA-N |
| Fcsp3 | 0.1363636363636363 |
| Logs | -3.369 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.059 |
| Compound Name | 4-[[(Z)-3-carboxyprop-2-enoyl]oxymethyl]-10-formyl-3,9-dihydroxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 472.064 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.064 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 472.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.142796070588236 |
| Inchi | InChI=1S/C22H16O12/c1-8-5-12(24)10(6-23)19-15(8)22(31)34-20-11(7-32-14(27)4-3-13(25)26)17(28)16(21(29)30)9(2)18(20)33-19/h3-6,24,28H,7H2,1-2H3,(H,25,26)(H,29,30)/b4-3- |
| Smiles | CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C(C(=C3COC(=O)/C=C\C(=O)O)O)C(=O)O)C)C=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fumaria Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients