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102349-35-9 | 7H-1,4-Dioxino[2,3-c]xanthen-7-one, 2,3-dihydro-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-5-methoxy-, (2R,3R)-rel-
CAS No: 102349-35-9 Catalog No: AG000787 MDL No:
Product Description
Catalog Number:
AG000787
Chemical Name:
7H-1,4-Dioxino[2,3-c]xanthen-7-one, 2,3-dihydro-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-5-methoxy-, (2R,3R)-rel-
CAS Number:
102349-35-9
Molecular Formula:
C25H22O9
Molecular Weight:
466.4368
IUPAC Name:
(2R,3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-c]xanthen-7-one
InChI:
InChI=1S/C25H22O9/c1-29-16-8-12(9-17(30-2)21(16)28)22-19(11-26)33-25-23-14(10-18(31-3)24(25)34-22)20(27)13-6-4-5-7-15(13)32-23/h4-10,19,22,26,28H,11H2,1-3H3/t19-,22-/m1/s1
InChI Key:
MIKIHCHUGBZLHD-DENIHFKCSA-N
SMILES:
OC[C@H]1Oc2c(O[C@@H]1c1cc(OC)c(c(c1)OC)O)c(OC)cc1c2oc2ccccc2c1=O
Properties
Complexity:
705
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
466.126g/mol
Formal Charge:
0
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
466.442g/mol
Monoisotopic Mass:
466.126g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
113A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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