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6-O-Caffeoylarbutin

CAT: 0127-BUP24033-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP24033-01Size:1 mg
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CAS Number
136172-60-6
Synonyms
Robustaside B
MDL Number
MFCD14155931
Purity
≥98%
Smiles
O ([C@@H]1O[C@H] (COC (/C=C/C2=CC (O) =C (O) C=C2) =O) [C@@H] (O) [C@H] (O) [C@H]1O) C3=CC=C (O) C=C3

Chemical Information

6-O-Caffeoylarbutin

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate has been reported in Pedicularis densispica, Vaccinium dunalianum, and other organisms with data available.

CAS Number136172-60-6
PubChem CID15689808
IUPAC Name[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Molecular FormulaC21H22O10
Molecular Weight434.4
XLogP0.8
Topological Polar Surface Area166
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Heavy Atom Count31
Formal Charge0
Complexity605
SMILES
C1=CC(=CC=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O)O
InChI
InChI=1S/C21H22O10/c22-12-3-5-13(6-4-12)30-21-20(28)19(27)18(26)16(31-21)10-29-17(25)8-2-11-1-7-14(23)15(24)9-11/h1-9,16,18-24,26-28H,10H2/b8-2+/t16-,18-,19+,20-,21-/m1/s1
InChIKey
OONDLKCAZJZRCW-CTPWMPFQSA-N
Chemical Structure
2D Structure
2D structure of 6-O-Caffeoylarbutin
CAS: 136172-60-6
CID: 15689808
Formula: C21H22O10
MW: 434.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight434.4
XLogP30.8
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count10
Rotatable Bond Count7
Exact Mass434.12129689
Monoisotopic Mass434.12129689
Topological Polar Surface Area166 Ų
Heavy Atom Count31
Formal Charge0
Complexity605
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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