Meranzin
PubChem CID: 1803558
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| Compound Synonyms | Meranzin, 23971-42-8, Merancin, (-)-Meranzin, 8-[[(2S)-3,3-dimethyloxiran-2-yl]methyl]-7-methoxychromen-2-one, Coumarin, 8-(2,3-epoxy-3-methylbutyl)-7-methoxy-, (-)-, (S)-8-((3,3-Dimethyloxiran-2-yl)methyl)-7-methoxy-2H-chromen-2-one, 2H-1-Benzopyran-2-one, 8-[(3,3-dimethyloxiranyl)methyl]-7-methoxy-, (S)-, 2H-1-Benzopyran-2-one, 8-[[(2S)-3,3-dimethyloxiranyl]methyl]-7-methoxy-, 2H-1-Benzopyran-2-one, 8-[[(2S)-3,3-dimethyl-2-oxiranyl]methyl]-7-methoxy-, 2H-1-Benzopyran-2-one, 8-(((2S)-3,3-dimethyloxiranyl)methyl)-7-methoxy-, 8-{[(2S)-3,3-DIMETHYLOXIRAN-2-YL]METHYL}-7-METHOXYCHROMEN-2-ONE, 2H-1-Benzopyran-2-one, 8-(((2S)-3,3-dimethyl-2-oxiranyl)methyl)-7-methoxy-, 2H-1-Benzopyran-2-one, 8-((3,3-dimethyloxiranyl)methyl)-7-methoxy-, (S)-, Meranzin (Standard), SCHEMBL14315527, HY-N3298R, 8-[[(2S)-3,3-Dimethyl-2-oxiranyl]methyl]-7-methoxy-2H-1-benzopyran-2-one, (-)-Meranzin, 489-53-2, HY-N3298, MFCD02683834, AKOS040760112, AC-34114, DA-75419, MS-23666, CS-0023841, G13151 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 48.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCC(CC3CC3)C2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | COcccccc6C[C@@H]OC3C)C))))))oc=O)cc6 |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CCCC(CC3CO3)C2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 401.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 8-[[(2S)-3,3-dimethyloxiran-2-yl]methyl]-7-methoxychromen-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H16O4 |
| Scaffold Graph Node Bond Level | O=c1ccc2cccc(CC3CO3)c2o1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LSZONYLDFHGRDP-LBPRGKRZSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.4 |
| Logs | -3.008 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.625 |
| Synonyms | merancin, meranzin |
| Esol Class | Soluble |
| Functional Groups | C[C@@H]1OC1(C)C, c=O, cOC, coc |
| Compound Name | Meranzin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 260.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 260.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 260.279 |
| 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 |
| Esol | -2.124065484210526 |
| Inchi | InChI=1S/C15H16O4/c1-15(2)12(19-15)8-10-11(17-3)6-4-9-5-7-13(16)18-14(9)10/h4-7,12H,8H2,1-3H3/t12-/m0/s1 |
| Smiles | CC1([C@@H](O1)CC2=C(C=CC3=C2OC(=O)C=C3)OC)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Coumarins |
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