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Broussin

CAT: 0931-TN8756-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-TN8756-01Size:10 mg
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CAS Number
76045-50-6
Bioactivity
Broussin is a natural product that can be used in related research in the field of life sciences. Its product number is TN8756.
Smiles
O(C)C1=CC=C([C@H]2OC=3C(CC2)=CC=C(O)C3)C=C1
Molecular Formula
C16H16O3
Molecular Weight
256.3
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(2S)-3,4-Dihydro-2-(4-methoxyphenyl)-2H-1-benzopyran-7-ol

Broussin is a hydroxyflavan that is (2S)-flavan substituted by a hydroxy group at position 7 and a methoxy group at position 4'. It has a role as a plant metabolite. It is a hydroxyflavan and a methoxyflavan. It is functionally related to a (2S)-flavan.

CAS Number76045-50-6
PubChem CID442277
IUPAC Name(2S)-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromen-7-ol
Molecular FormulaC16H16O3
Molecular Weight256.30
XLogP3.4
Topological Polar Surface Area38.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count19
Formal Charge0
Complexity286
SMILES
COC1=CC=C(C=C1)[C@@H]2CCC3=C(O2)C=C(C=C3)O
InChI
InChI=1S/C16H16O3/c1-18-14-7-3-11(4-8-14)15-9-5-12-2-6-13(17)10-16(12)19-15/h2-4,6-8,10,15,17H,5,9H2,1H3/t15-/m0/s1
InChIKey
JTPMXGZHRQYFTB-HNNXBMFYSA-N
Chemical Structure
2D Structure
2D structure of (2S)-3,4-Dihydro-2-(4-methoxyphenyl)-2H-1-benzopyran-7-ol
CAS: 76045-50-6
CID: 442277
Formula: C16H16O3
MW: 256.30
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight256.30
XLogP33.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass256.109944368
Monoisotopic Mass256.109944368
Topological Polar Surface Area38.7 Ų
Heavy Atom Count19
Formal Charge0
Complexity286
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
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