Coumane
PubChem CID: 71586811
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| Compound Synonyms | Coumane, (+/-)-coumane, Cyclopropylcoumarin, Coumane, (+/-)-, UNII-9GH194GRKB, 9GH194GRKB, Benzo(b)cyclopropa(d)pyran-2(1aH)-one, 1,7b-dihydro-, 5617-64-1, 2-(2-Hydroxyphenyl) cyclopropanecarboxylic delta-lactone [FHFI], Cyclopropanecarboxylic acid, 2-(2-hydroxyphenyl)-, delta-lactone, DTXSID80204701, 2-(2-HYDROXYPHENYL)CYCLOPROPANECARBOXYLIC ACID .DELTA.-LACTONE, 2-(2-HYDROXYPHENYL) CYCLOPROPANECARBOXYLIC .DELTA.-LACTONE [FHFI], CYCLOPROPANECARBOXYLIC ACID, 2-(2-HYDROXYPHENYL)-, .DELTA.-LACTONE, DTXCID70127192, Q27272524, 2-(2-Hydroxyphenyl) cyclopropanecarboxylic acid delta lactone, 2-(2-HYDROXYPHENYL) CYCLOPROPANECARBOXYLIC DELTA-LACTONE, 2-(2-HYDROXYPHENYL)CYCLOPROPANECARBOXYLIC ACID DELTA-LACTONE |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCC2C2CC12 |
| Deep Smiles | O=COcccccc6[C@@H][C@H]%10C3 |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Benzoxepines |
| Description | It is used as a food additive . |
| Scaffold Graph Node Level | OC1OC2CCCCC2C2CC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 224.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1aR,7bS)-1a,7b-dihydro-1H-cyclopropa[c]chromen-2-one |
| Class | Benzoxepines |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.6 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H8O2 |
| Scaffold Graph Node Bond Level | O=C1Oc2ccccc2C2CC12 |
| Inchi Key | BSNSPNHWEMGXBT-HTQZYQBOSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 2-(2-Hydroxyphenyl) cyclopropanecarboxylate delta lactone, 2-(2-Hydroxyphenyl) cyclopropanecarboxylate δ lactone, 2-(2-Hydroxyphenyl) cyclopropanecarboxylic acid δ lactone, cyclopropylcoumarin |
| Esol Class | Soluble |
| Functional Groups | cOC(C)=O |
| Compound Name | Coumane |
| Kingdom | Organic compounds |
| Exact Mass | 160.052 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 160.052 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 160.17 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H8O2/c11-10-8-5-7(8)6-3-1-2-4-9(6)12-10/h1-4,7-8H,5H2/t7-,8-/m1/s1 |
| Smiles | C1[C@H]2[C@@H]1C(=O)OC3=CC=CC=C23 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzoxepines |
- 1. Outgoing r'ship
FOUND_INto/from Clausena Indica (Plant) Rel Props:Reference:ISBN:9770972795006