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2',6'-Dimethoxypaulownin

CAT: 0931-TN5437Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-TN5437Size:5 mg
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CAS Number
115196-22-0
Bioactivity
2',6'-Dimethoxypaulownin is a natural product for research related to life sciences. The catalog number is TN5437 and the CAS number is 115196-22-0.
Smiles
[H][C@@]12CO[C@@H](c3ccc4OCOc4c3)[C@]1(O)CO[C@H]2c1c(OC)cc2OCOc2c1OC
Molecular Formula
C22H22O9
Molecular Weight
430.409
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

2',6'-Dimethoxypaulownin
CAS Number115196-22-0
PubChem CID168013458
IUPAC Name(3S,3aR,6R,6aS)-3-(1,3-benzodioxol-5-yl)-6-(4,6-dimethoxy-1,3-benzodioxol-5-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3a-ol
Molecular FormulaC22H22O9
Molecular Weight430.4
XLogP1.6
Topological Polar Surface Area94.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count4
Heavy Atom Count31
Formal Charge0
Complexity663
SMILES
COC1=C(C(=C2C(=C1)OCO2)OC)[C@H]3[C@@H]4CO[C@H]([C@@]4(CO3)O)C5=CC6=C(C=C5)OCO6
InChI
InChI=1S/C22H22O9/c1-24-15-6-16-19(31-10-30-16)20(25-2)17(15)18-12-7-26-21(22(12,23)8-27-18)11-3-4-13-14(5-11)29-9-28-13/h3-6,12,18,21,23H,7-10H2,1-2H3/t12-,18+,21-,22-/m0/s1
InChIKey
PDDFGVBHXGJTLN-CBMGYPPYSA-N
Chemical Structure
2D Structure
2D structure of 2',6'-Dimethoxypaulownin
CAS: 115196-22-0
CID: 168013458
Formula: C22H22O9
MW: 430.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight430.4
XLogP31.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count9
Rotatable Bond Count4
Exact Mass430.12638228
Monoisotopic Mass430.12638228
Topological Polar Surface Area94.1 Ų
Heavy Atom Count31
Formal Charge0
Complexity663
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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