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Home > Other Heterocycles > 85391-01-1
85391-01-1 | 3',6'-DIBUTOXYSPIRO[ISOBENZOFURAN-1(3H),9'-[9H]XANTHENE]-3-ONE
CAS No: 85391-01-1 Catalog No: AG004TMW MDL No:
Product Description
Catalog Number:
AG004TMW
Chemical Name:
3',6'-DIBUTOXYSPIRO[ISOBENZOFURAN-1(3H),9'-[9H]XANTHENE]-3-ONE
CAS Number:
85391-01-1
Molecular Formula:
C28H28O5
Molecular Weight:
444.5189
IUPAC Name:
3',6'-dibutoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
InChI:
InChI=1S/C28H28O5/c1-3-5-15-30-19-11-13-23-25(17-19)32-26-18-20(31-16-6-4-2)12-14-24(26)28(23)22-10-8-7-9-21(22)27(29)33-28/h7-14,17-18H,3-6,15-16H2,1-2H3
InChI Key:
NISVSXJMPPNUMP-UHFFFAOYSA-N
SMILES:
CCCCOc1ccc2c(c1)Oc1c(C32OC(=O)c2c3cccc2)ccc(c1)OCCCC
EC Number:
286-753-8
Properties
Complexity:
631
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
444.194g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
444.527g/mol
Monoisotopic Mass:
444.194g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
54A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.6
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