8H-1,3-Dioxolo(4,5-h)(1)benzopyran-8-one
PubChem CID: 13704003
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| Compound Synonyms | 4361-93-7, 7,8-Methylenedioxycoumarin, 8H-1,3-Dioxolo[4,5-h][1]benzopyran-8-one, [1,3]dioxolo[4,5-h]chromen-8-one, 1,3,9-Trioxa-cyclopenta[a]naphthalen-8-one, 2H,8H-[1,3]dioxolo[4,5-h]chromen-8-one, (1,3)dioxolo(4,5-h)chromen-8-one, 2H,8H-(1,3)dioxolo(4,5-h)chromen-8-one, 8H-1,3-Dioxolo(4,5-h)(1)benzopyran-8-one, MFCD25563368, CHEMBL611651, SCHEMBL6778388, CHEBI:173903, DTXSID601035577, XM163701, 2H,8H-[1,3]Dioxolo[4,5-h][1]benzopyran-8-one, 8H-1,3-Dioxolo[4,5-h][1]benzopyran-8-one, 9CI |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 44.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCC3CCCC3C2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | O=ccccco6)cOCOc5cc9 |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Coumarins and derivatives |
| Description | Constituent of Apium graveolens. 8H-1,3-Dioxolo[4,5-h][1]benzopyran-8-one is found in green vegetables. |
| Scaffold Graph Node Level | OC1CCC2CCC3OCOC3C2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 286.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [1,3]dioxolo[4,5-h]chromen-8-one |
| Class | Coumarins and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.7 |
| Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H6O4 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccc3c(c2o1)OCO3 |
| Inchi Key | OZRUEXJYRHKIJC-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Synonyms | 7,8-Methylenedioxycoumarin, 8H-1,3-Dioxolo[4,5-h][1]benzopyran-8-one, 9CI, 8H-1,3-dioxolo[4,5-H][1]Benzopyran-8-one, 9ci, 7,8-methylene ether-7,8-dihydroxy-2h-benzopyran-2-one |
| Esol Class | Soluble |
| Functional Groups | c1cOCO1, c=O, coc |
| Compound Name | 8H-1,3-Dioxolo(4,5-h)(1)benzopyran-8-one |
| Kingdom | Organic compounds |
| Exact Mass | 190.027 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 190.027 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 190.15 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H6O4/c11-8-4-2-6-1-3-7-10(9(6)14-8)13-5-12-7/h1-4H,5H2 |
| Smiles | C1OC2=C(O1)C3=C(C=C2)C=CC(=O)O3 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Coumarins and derivatives |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Apium Graveolens (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729