Mundoserone

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Basic information

CAS: 3564-85-0
Standard SMILES: COc1ccc2c(c1)O[C@@H]1COc3cc(OC)c(OC)cc3[C@@H]1C2=O
InChIKey: PYRZRPSTTNKOCS-MSOLQXFVSA-N
Molecular formula: C19H18O6
Average molar mass: 342.3 g/mol
Monoisotopic mass: 342.11033829

Names & identifiers

Preferred name: Mundoserone
IUPAC: (6aS,12aS)-2,3,9-trimethoxy-6a,12a-dihydro-6H-chromeno[3,4-b]chromen-12-one
English name: [6aS,(+)]-6a,12aα-Dihydro-2,3,9-trimethoxy[1]benzopyrano[3,4-b][1]benzopyran-12(6H)-one
Molecular formula: C19H18O6
Molecular weight: 342.34

Names & synonyms

Mundoserone3564-85-0(6aS,12aS)-2,3,9-Trimethoxy-6a,12a-dihydro-6H-chromeno[3,4-b]chromen-12-one(1)Benzopyrano(3,4-b)(1)benzopyran-12(6H)-one, 6a,12a-dihydro-2,3,9-trimethoxy-6a,12a-Dihydro-2,3,9-trimethoxy-(1)benzopyrano(3,4-b)(1)benzopyran-12(6H)-one(6aS,12aS)-2,3,9-Trimethoxy-6,6a-dihydrochromeno[3,4-b]chromen-12(12aH)-one[6aS,(+)]-6a,12aalpha-Dihydro-2,3,9-trimethoxy[1]benzopyrano[3,4-b][1]benzopyran-12(6H)-oneSpectrum_000184SpecPlus_000181Spectrum2_000183Spectrum3_000218Spectrum4_001436

Show more names

Munduserone(+)-Munduserone[6aS,(+)]-6a,12aα-Dihydro-2,3,9-trimethoxy[1]benzopyrano[3,4-b][1]benzopyran-12(6H)-one[1]Benzopyrano[3,4-b][1]benzopyran-12(6H)-one, 6a,12a-dihydro-2,3,9-trimethoxy-, (6aS,12aS)-

Spectrum5_000292BSPBio_001835KBioGR_001912KBioSS_000664DivK1c_006277SPBio_000105CHEMBL288538KBio1_001221

Database identifiers

CAS: 3564-85-0
PubChem CID: 3083809
ChEMBL: CHEMBL288538
Nikkaji: J15.087H

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 63.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 6
Rotatable bonds: 3
Heavy atoms: 25
Formal charge: 0
Complexity: 496

Experimental & physicochemical properties

Collision Cross Section · 2 items

175.1 Å² [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

164.45 Å² [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

Physicochemical properties

Boiling point: 504.6 · 504.6±50.0 °C(Predicted)
Density: 1.274 · 1.274±0.06 g/cm3(Predicted)

Related reactions

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Compound notes

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