chempirical

(-)-Maackiain

C16H12O5CAS 2035-15-6284.27 g/mol

Open in Covalent MOL file
OHOOOO
AcetalEtherPhenol

Properties

Molecular formula
C16H12O5
Molar mass
284.27 g/mol
Exact mass
284.0685 Da
Melting point
178.5–179 °C
logP
2.73Crippen estimate
Polar surface area
57.1 Ų
H-bond donors / acceptors
1 / 5
Rotatable bonds
0
Stereocentres
R, Rin SMILES atom order

Hazards

Not classified as hazardous under GHS by 2 ECHA notifiers. Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
2035-15-6
SMILES
Oc1ccc2c(c1)OC[C@H]1c3cc4c(cc3O[C@@H]21)OCO4
InChIKey
HUKSJTUUSUGIDC-ZBEGNZNMSA-N
InChI
InChI=1S/C16H12O5/c17-8-1-2-9-12(3-8)18-6-11-10-4-14-15(20-7-19-14)5-13(10)21-16(9)11/h1-5,11,16-17H,6-7H2/t11-,16-/m0/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

11 names
  • 6H-[1,3]Dioxolo[5,6]benzofuro[3,2-c][1]benzopyran-3-ol, 6a,12a-dihydro-, (6aR,12aR)-
  • Maackiain
  • 6H-[1,3]Dioxolo[5,6]benzofuro[3,2-c][1]benzopyran-3-ol, 6aα,12aα-dihydro-, (-)-
  • 6H-[1,3]Dioxolo[5,6]benzofuro[3,2-c][1]benzopyran-3-ol, 6a,12a-dihydro-, (6aR-cis)-
  • (6aR,12aR)-6a,12a-Dihydro-6H-[1,3]dioxolo[5,6]benzofuro[3,2-c][1]benzopyran-3-ol
  • Inermin
  • Trifolirhizin aglycone
  • Maackiaine
  • Inermine
  • l-Maackiain
  • (-)-(6aR,12aR)-maackiain

Work with (-)-Maackiain

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

(-)-Maackiain19908-48-6

Similar compounds

Medicarpin32383-76-964 % similar Trifolirhizin6807-83-656 % similar Sesamol533-31-349 % similar Equol531-95-336 % similar 3,4-Dihydro-3-(4-hydroxyphenyl)-2H-1-benzopyran-7-ol94105-90-536 % similar Isomucronulatol52250-35-833 % similar Brazilin474-07-733 % similar Asarinin133-04-031 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Calycosin20575-57-9 Glycitein40957-83-3 Genkwanin437-64-9 Obtusifolin477-85-0 Oroxylin A480-11-5 Acacetin480-44-4 Biochanin A491-80-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook