8-[(2S)-2,3-dihydroxy-3-methylbutyl]-7-methoxychromen-2-one
PubChem CID: 821434
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| Compound Synonyms | Meranzin hydrate, 5875-49-0, Meranzin (hydrate), 8-[(2S)-2,3-dihydroxy-3-methylbutyl]-7-methoxychromen-2-one, MFCD18974714, merazin hydrate, (-)-8-[(S)-2,3-Dihydroxy-3-methylbutyl]-7-methoxy-2H-1-benzopyran-2-one, Meranzin (hydrate) (Standard), HY-N3297R, HY-N3297, AKOS032962086, DA-55349, MS-23947, PD125347, Meranzin hydrate, >=90% (LC/MS-ELSD), CS-0023839, C75749, 8-[2,3-dihydroxy-3-methylbutyl]-7-methoxy-2H-1-benzopyran-2-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CCCCC2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | COcccccc6C[C@@H]CO)C)C))O))))oc=O)cc6 |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CCCCC2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 390.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 8-[(2S)-2,3-dihydroxy-3-methylbutyl]-7-methoxychromen-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H18O5 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccccc2o1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KGGUASRIGLRPAX-LBPRGKRZSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4 |
| Logs | -1.976 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.32 |
| Synonyms | merancin hydrate, meranzin hydrate |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, cOC, coc |
| Compound Name | 8-[(2S)-2,3-dihydroxy-3-methylbutyl]-7-methoxychromen-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 278.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 278.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 278.3 |
| 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 | -1.5265847999999997 |
| Inchi | InChI=1S/C15H18O5/c1-15(2,18)12(16)8-10-11(19-3)6-4-9-5-7-13(17)20-14(9)10/h4-7,12,16,18H,8H2,1-3H3/t12-/m0/s1 |
| Smiles | CC(C)([C@H](CC1=C(C=CC2=C1OC(=O)C=C2)OC)O)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Coumarins |
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