8-(1,2-Dihydroxy-3-methylbut-3-enyl)-7-methoxychromen-2-one
PubChem CID: 389002
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| Compound Synonyms | Murrangatin, Minumicrolin, 37126-91-3, NSC684434, 88546-96-7, 8-(1,2-dihydroxy-3-methylbut-3-enyl)-7-methoxychromen-2-one, Compound NP-002488, MEGxp0_000859, 8-[(1R,2S)-1,2-dihydroxy-3-methylbut-3-enyl]-7-methoxychromen-2-one, CHEMBL1995524, ACon1_001737, CHEBI:181492, 8-[(1S,2S)-1,2-Dihydroxy-3-methyl-3-buten-1-yl]-7-methoxy-2H-1-benzopyran-2-one, (+)-Murpanidin, MBA12691, NDA54696, rel-(-)-8-[(1R,2S)-1,2-Dihydroxy-3-methyl-3-buten-1-yl]-7-methoxy-2H-1-benzopyran-2-one, [7-Methoxy-8-(1,2-dihydroxy-3-methyl-3-butenyl)]coumarin, AKOS040739951, NSC-684434, DA-55774, NCI60_030360, NS00097406, BRD-A17246102-001-01-2, 8-(1,2-Dihydroxy-3-methyl-3-butenyl)-7-methoxy-2H-chromen-2-one, 8-(1,2-dihydroxy-3-methyl-but-3-enyl)-7-methoxy-chromen-2-one, NCGC00180191-03!8-(1,2-dihydroxy-3-methylbut-3-enyl)-7-methoxychromen-2-one |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 416.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-(1,2-dihydroxy-3-methylbut-3-enyl)-7-methoxychromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C15H16O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DKEANOQWICTXTP-UHFFFAOYSA-N |
| Fcsp3 | 0.2666666666666666 |
| Logs | -2.753 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.383 |
| Compound Name | 8-(1,2-Dihydroxy-3-methylbut-3-enyl)-7-methoxychromen-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 276.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 276.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 276.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6337855999999995 |
| Inchi | InChI=1S/C15H16O5/c1-8(2)13(17)14(18)12-10(19-3)6-4-9-5-7-11(16)20-15(9)12/h4-7,13-14,17-18H,1H2,2-3H3 |
| Smiles | CC(=C)C(C(C1=C(C=CC2=C1OC(=O)C=C2)OC)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Murraya Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients