1(3H)-Isobenzofuranone, 7-hydroxy-5-methoxy-
PubChem CID: 181107
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| Compound Synonyms | 24953-77-3, 1(3H)-Isobenzofuranone, 7-hydroxy-5-methoxy-, 7-hydroxy-5-methoxy-3H-2-benzofuran-1-one, MLS000704668, 7-hydroxy-5-methoxy-2-benzofuran-1(3H)-one, DTXSID60179665, SMR000231833, 7-Hydroxy-5-methoxyisobenzofuran-1(3H)-one, 7-hydroxy-5-methoxy-1,3-dihydro-2-benzofuran-1-one, 5-Methoxy-7-hydroxyphthalid, 7-hydroxy-5-methoxy-phthalide, CHEMBL507369, cid_181107, SCHEMBL2060277, BDBM90303, DTXCID20102156, HMS2553I17, ZAA95377, NCGC00247244-01, 7-hydroxy-5-methoxy-3H-isobenzofuran-1-one, 5-methoxy-7-oxidanyl-3H-2-benzofuran-1-one, EN300-7426751, AP-383/42302301, Z1513804859 |
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| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC12 |
| Np Classifier Class | Phthalide derivatives |
| Deep Smiles | COcccO)ccc6)COC5=O |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Isocoumarans |
| Scaffold Graph Node Level | OC1OCC2CCCCC21 |
| Classyfire Subclass | Isobenzofuranones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 216.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a., B2RXH2, Q16637, P10253, P24387, P80244, Q99700 |
| Iupac Name | 7-hydroxy-5-methoxy-3H-2-benzofuran-1-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Target Id | NPT48, NPT93, NPT60 |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H8O4 |
| Scaffold Graph Node Bond Level | O=C1OCc2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DQVAVEZQPWBKEW-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2222222222222222 |
| Logs | -2.25 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.536 |
| Synonyms | 5-methoxy-7-hydroxyphthalide |
| Esol Class | Soluble |
| Functional Groups | cC(=O)OC, cO, cOC |
| Compound Name | 1(3H)-Isobenzofuranone, 7-hydroxy-5-methoxy- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 180.042 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 180.042 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 180.16 |
| 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 | -2.1838242615384615 |
| Inchi | InChI=1S/C9H8O4/c1-12-6-2-5-4-13-9(11)8(5)7(10)3-6/h2-3,10H,4H2,1H3 |
| Smiles | COC1=CC2=C(C(=C1)O)C(=O)OC2 |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Cyclic polyketides |
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