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156862-28-1 | Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 3',6'-dihydroxy-5-[[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]amino]-
CAS No: 156862-28-1 Catalog No: AG001P15 MDL No:
Product Description
Catalog Number:
AG001P15
Chemical Name:
Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 3',6'-dihydroxy-5-[[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]amino]-
CAS Number:
156862-28-1
Molecular Formula:
C24H21NO8
Molecular Weight:
451.4254
IUPAC Name:
6-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
InChI:
InChI=1S/C24H21NO8/c26-10-23(11-27,12-28)25-13-1-4-17-16(7-13)22(31)33-24(17)18-5-2-14(29)8-20(18)32-21-9-15(30)3-6-19(21)24/h1-9,25-30H,10-12H2
InChI Key:
JIFHBXYMVUBICH-UHFFFAOYSA-N
SMILES:
OCC(Nc1ccc2c(c1)C(=O)OC12c2ccc(cc2Oc2c1ccc(c2)O)O)(CO)CO
Properties
Complexity:
695
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
451.127g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
6
Isotope Atom Count:
0
Molecular Weight:
451.431g/mol
Monoisotopic Mass:
451.127g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
149A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
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