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Padmatin

CAT: 0127-BUP00869-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP00869-01Size:1 mg
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CAS Number
80453-44-7
Synonyms
Blumeatin C
Purity
=98%
Smiles
COc1cc(O)c2C(=O)[C@H](O)[C@H](Oc2c1)c1ccc(O)c(O)c1

Chemical Information

Padmatin

(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-2,3-dihydro-1-benzopyran-4-one has been reported in Prunus cerasoides, Hydnora abyssinica, and other organisms with data available.

CAS Number80453-44-7
PubChem CID12313901
IUPAC Name(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-2,3-dihydrochromen-4-one
Molecular FormulaC16H14O7
Molecular Weight318.28
XLogP1.8
Topological Polar Surface Area116
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count2
Heavy Atom Count23
Formal Charge0
Complexity442
SMILES
COC1=CC(=C2C(=C1)O[C@@H]([C@H](C2=O)O)C3=CC(=C(C=C3)O)O)O
InChI
InChI=1S/C16H14O7/c1-22-8-5-11(19)13-12(6-8)23-16(15(21)14(13)20)7-2-3-9(17)10(18)4-7/h2-6,15-19,21H,1H3/t15-,16+/m0/s1
InChIKey
MRPJBTFHICBFNE-JKSUJKDBSA-N
Chemical Structure
2D Structure
2D structure of Padmatin
CAS: 80453-44-7
CID: 12313901
Formula: C16H14O7
MW: 318.28
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight318.28
XLogP31.8
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count2
Exact Mass318.07395278
Monoisotopic Mass318.07395278
Topological Polar Surface Area116 Ų
Heavy Atom Count23
Formal Charge0
Complexity442
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

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AR-P30128-013-O-acetyl Padmatin

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