Ammiol
PubChem CID: 621572
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| Compound Synonyms | Ammiol, 6R2E7CX8FG, UNII-6R2E7CX8FG, 668-10-0, 5H-Furo(3,2-g)(1)benzopyran-5-one, 7-(hydroxymethyl)-4,9-dimethoxy-, DTXSID10216918, 7-(Hydroxymethyl)-4,9-dimethoxy-5H-furo(3,2-g)(1)benzopyran-5-one, 5H-Furo[3,2-g][1]benzopyran-5-one, 7-(hydroxymethyl)-4,9-dimethoxy-, SCHEMBL10885786, DTXCID40139409, XSKZZVYURGCOGM-UHFFFAOYSA-N, Q4747251, 7-(Hydroxymethyl)-4,9-dimethoxy-5H-furo[3,2-g]chromen-5-one # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 78.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCCC2CC3CCCC3CC12 |
| Np Classifier Class | Chromones |
| Deep Smiles | COccocCO))cc=O)c6ccc%10occ5)))))OC |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | OC1CCOC2CC3OCCC3CC12 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 420.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-(hydroxymethyl)-4,9-dimethoxyfuro[3,2-g]chromen-5-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H12O6 |
| Scaffold Graph Node Bond Level | O=c1ccoc2cc3occc3cc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XSKZZVYURGCOGM-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2142857142857142 |
| Logs | -3.211 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.808 |
| Synonyms | ammiol |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cOC, coc |
| Compound Name | Ammiol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 276.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 276.063 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 276.24 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.9743127999999999 |
| Inchi | InChI=1S/C14H12O6/c1-17-11-8-3-4-19-12(8)14(18-2)13-10(11)9(16)5-7(6-15)20-13/h3-5,15H,6H2,1-2H3 |
| Smiles | COC1=C2C(=O)C=C(OC2=C(C3=C1C=CO3)OC)CO |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Chromanes |
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