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Demethoxyisodaphneticin

CAT: 0804-HY-N9254-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-N9254-01Size:1 mg
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Description
Demethoxyisodaphneticin is a Lignans product that can be isolated from the herbs of Buxus sinica[1].
CAS Number
121587-20-0
UNSPSC
12352005
Target
Others
Type
Natural Products
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/demethoxyisodaphneticin.html
Smiles
OC[C@H]1OC2=C(O[C@@H]1C3=CC(OC)=C(C=C3)O)C=CC(C=C4)=C2OC4=O
Molecular Formula
C19H16O7
Molecular Weight
356.33
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

(2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one

6-Demethoxycleomiscosin A has been reported in Daphne feddei with data available.

CAS Number121587-20-0
PubChem CID134715065
IUPAC Name(2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one
Molecular FormulaC19H16O7
Molecular Weight356.3
XLogP2.2
Topological Polar Surface Area94.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Heavy Atom Count26
Formal Charge0
Complexity550
SMILES
COC1=C(C=CC(=C1)[C@@H]2[C@H](OC3=C(O2)C=CC4=C3OC(=O)C=C4)CO)O
InChI
InChI=1S/C19H16O7/c1-23-14-8-11(2-5-12(14)21)17-15(9-20)25-19-13(24-17)6-3-10-4-7-16(22)26-18(10)19/h2-8,15,17,20-21H,9H2,1H3/t15-,17-/m1/s1
InChIKey
SPQBUENVXULSQS-NVXWUHKLSA-N
Chemical Structure
2D Structure
2D structure of (2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one
CAS: 121587-20-0
CID: 134715065
Formula: C19H16O7
MW: 356.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight356.3
XLogP32.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Exact Mass356.08960285
Monoisotopic Mass356.08960285
Topological Polar Surface Area94.5 Ų
Heavy Atom Count26
Formal Charge0
Complexity550
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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