4-Hydroxy-2-(1-methylethenyl)-2,3-dihydrobenzofuran-5-carboxylic acid
PubChem CID: 3919910
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| Compound Synonyms | TUBAIC ACID, 4-hydroxy-2-(1-methylethenyl)-2,3-dihydrobenzofuran-5-carboxylic acid, 4-hydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-carboxylic acid, KBio2_004996, Spectrum_001902, SpecPlus_000730, Spectrum2_001918, Spectrum3_001725, Spectrum4_001642, Spectrum5_000483, BSPBio_003370, KBioGR_002103, KBioSS_002434, DivK1c_006826, SPECTRUM1600587, SPBio_001916, SCHEMBL4279694, CHEMBL1479987, CHEBI:91480, KBio1_001770, KBio2_002428, KBio2_007564, KBio3_002590, CCG-38486, SDCCGMLS-0066842.P001, NCGC00095950-01, NCGC00095950-02, BRD-A02176148-001-02-2, Q27163319 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCC2C1 |
| Deep Smiles | CC=C)COccC5)cO)ccc6))C=O)O |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCC2OCCC2C1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 312.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-hydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H12O4 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CCO2 |
| Inchi Key | CMXGHLJKXLIMAQ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | tubaic acid |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, cC(=O)O, cO, cOC |
| Compound Name | 4-Hydroxy-2-(1-methylethenyl)-2,3-dihydrobenzofuran-5-carboxylic acid |
| Exact Mass | 220.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 220.22 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H12O4/c1-6(2)10-5-8-9(16-10)4-3-7(11(8)13)12(14)15/h3-4,10,13H,1,5H2,2H3,(H,14,15) |
| Smiles | CC(=C)C1CC2=C(O1)C=CC(=C2O)C(=O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Derris Elliptica (Plant) Rel Props:Reference:ISBN:9788185042084