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1,4-O-Didesmethyl rac-Niranthin

CAT: 0572-TRC-N480990-250MGSize: 250 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-N480990-250MGSize:250 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
81263-83-4
Hazard Statement
No Data Available
Smiles
COc1ccc(C[C@@H](CO)[C@H](CO)Cc2cc(OC)c3OCOc3c2)cc1OC
Molecular Formula
C22 H28 O7
Molecular Weight
404.454
InChI
InChI=1S/C22H28O7/c1-25-18-5-4-14(8-19(18)26-2)6-16(11-23)17(12-24)7-15-9-20(27-3)22-21(10-15)28-13-29-22/h4-5,8-10,16-17,23-24H,6-7,11-13H2,1-3H3/t16-,17-/m0/s1
Additionnal Information
IUPAC name: (2R,3R)-2-[(3,4-dimethoxyphenyl)methyl]-3-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]butane-1,4-diol
Shipping Conditions
Room Temperature

Chemical Information

1,4-O-Didesmethyl rac-Niranthin
CAS Number81263-83-4
PubChem CID125316453
IUPAC Name(2R,3R)-2-[(3,4-dimethoxyphenyl)methyl]-3-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]butane-1,4-diol
Molecular FormulaC22H28O7
Molecular Weight404.5
XLogP3
Topological Polar Surface Area86.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count10
Heavy Atom Count29
Formal Charge0
Complexity476
SMILES
COC1=C(C=C(C=C1)C[C@@H](CO)[C@@H](CC2=CC3=C(C(=C2)OC)OCO3)CO)OC
InChI
InChI=1S/C22H28O7/c1-25-18-5-4-14(8-19(18)26-2)6-16(11-23)17(12-24)7-15-9-20(27-3)22-21(10-15)28-13-29-22/h4-5,8-10,16-17,23-24H,6-7,11-13H2,1-3H3/t16-,17-/m0/s1
InChIKey
WTRAXKOXNKPSLF-IRXDYDNUSA-N
Chemical Structure
2D Structure
2D structure of 1,4-O-Didesmethyl rac-Niranthin
CAS: 81263-83-4
CID: 125316453
Formula: C22H28O7
MW: 404.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight404.5
XLogP33
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count10
Exact Mass404.18350323
Monoisotopic Mass404.18350323
Topological Polar Surface Area86.6 Ų
Heavy Atom Count29
Formal Charge0
Complexity476
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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