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Bencianol

CAT: 0926-KDA44348-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-KDA44348-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
85443-48-7
MDL Number
MFCD00868304
Smiles
C1C (C (OC2=CC (=CC (=C21) O) O) C3=CC4=C (C=C3) OC (O4) (C5=CC=CC=C5) C6=CC=CC=C6) O
Molecular Formula
C28H22O6
Molecular Weight
454.5 g/mol
Controlled
No

Chemical Information

(2R,3S)-2-(2,2-Diphenyl-1,3-benzodioxol-5-yl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol

Bencianol is a small molecule drug. Bencianol has a monoisotopic molecular weight of 454.14 Da.

CAS Number85443-48-7
PubChem CID65639
IUPAC Name(2R,3S)-2-(2,2-diphenyl-1,3-benzodioxol-5-yl)-3,4-dihydro-2H-chromene-3,5,7-triol
Molecular FormulaC28H22O6
Molecular Weight454.5
XLogP3.9
Topological Polar Surface Area88.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Heavy Atom Count34
Formal Charge0
Complexity670
SMILES
C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC4=C(C=C3)OC(O4)(C5=CC=CC=C5)C6=CC=CC=C6)O
InChI
InChI=1S/C28H22O6/c29-20-14-22(30)21-16-23(31)27(32-25(21)15-20)17-11-12-24-26(13-17)34-28(33-24,18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-15,23,27,29-31H,16H2/t23-,27+/m0/s1
InChIKey
NGJOOUAZHCZCOW-WNCULLNHSA-N
Chemical Structure
2D Structure
2D structure of (2R,3S)-2-(2,2-Diphenyl-1,3-benzodioxol-5-yl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
CAS: 85443-48-7
CID: 65639
Formula: C28H22O6
MW: 454.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight454.5
XLogP33.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Exact Mass454.14163842
Monoisotopic Mass454.14163842
Topological Polar Surface Area88.4 Ų
Heavy Atom Count34
Formal Charge0
Complexity670
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

Alternative Products

CatalogName
T10496-01Bencianol
A19391-1Bencianol 1mg
A19391-5Bencianol 5mg
A19391-25Bencianol 25mg
A19391-50Bencianol 50mg
A19391-10Bencianol 10mg

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