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Nitidanin

CAT: 0926-WGA67489-04Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-WGA67489-04Size:50 mg
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CAS Number
171674-89-8
MDL Number
MFCD20260575
Smiles
COC1=CC (=CC2=C1OC (C (O2) C3=CC (=C (C (=C3) OC) O) OC) CO) C=CCO
Molecular Formula
C21H24O8
Molecular Weight
404.4 g/mol
Controlled
No

Chemical Information

CID 10501396

4-[(2R,3R)-3-(hydroxymethyl)-7-[(1E)-3-hydroxyprop-1-en-1-yl]-5-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl]-2,6-dimethoxyphenol has been reported in Zanthoxylum nitidum with data available.

CAS Number171674-89-8
PubChem CID10501396
IUPAC Name4-[(2R,3R)-3-(hydroxymethyl)-7-[(E)-3-hydroxyprop-1-enyl]-5-methoxy-2,3-dihydro-1,4-benzodioxin-2-yl]-2,6-dimethoxyphenol
Molecular FormulaC21H24O8
Molecular Weight404.4
XLogP1.9
Topological Polar Surface Area107
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Heavy Atom Count29
Formal Charge0
Complexity515
SMILES
COC1=CC(=CC2=C1O[C@@H]([C@H](O2)C3=CC(=C(C(=C3)OC)O)OC)CO)/C=C/CO
InChI
InChI=1S/C21H24O8/c1-25-14-9-13(10-15(26-2)19(14)24)20-18(11-23)29-21-16(27-3)7-12(5-4-6-22)8-17(21)28-20/h4-5,7-10,18,20,22-24H,6,11H2,1-3H3/b5-4+/t18-,20-/m1/s1
InChIKey
AZTAGXIJLPKJOR-SRXMEYSWSA-N
Chemical Structure
2D Structure
2D structure of CID 10501396
CAS: 171674-89-8
CID: 10501396
Formula: C21H24O8
MW: 404.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight404.4
XLogP31.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count7
Exact Mass404.14711772
Monoisotopic Mass404.14711772
Topological Polar Surface Area107 Ų
Heavy Atom Count29
Formal Charge0
Complexity515
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
CS-BT-00472Nitidanin

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