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102275-60-5 | 9H-Xanthen-9-one, 3-[[3-(4,5-dihydro-5,5-dimethyl-4-oxo-2-furanyl)-2-butenyl]oxy]-, (E)- (9CI)
CAS No: 102275-60-5 Catalog No: AG00072N MDL No:
Product Description
Catalog Number:
AG00072N
Chemical Name:
9H-Xanthen-9-one, 3-[[3-(4,5-dihydro-5,5-dimethyl-4-oxo-2-furanyl)-2-butenyl]oxy]-, (E)- (9CI)
CAS Number:
102275-60-5
Molecular Formula:
C23H20O5
Molecular Weight:
376.4019
IUPAC Name:
3-[3-(5,5-dimethyl-4-oxofuran-2-yl)but-2-enoxy]xanthen-9-one
InChI:
InChI=1S/C23H20O5/c1-14(19-13-21(24)23(2,3)28-19)10-11-26-15-8-9-17-20(12-15)27-18-7-5-4-6-16(18)22(17)25/h4-10,12-13H,11H2,1-3H3
InChI Key:
VZHBXEAPTCPPMW-UHFFFAOYSA-N
SMILES:
C/C(=C\COc1ccc2c(c1)oc1c(c2=O)cccc1)/C1=CC(=O)C(O1)(C)C
Properties
Complexity:
704
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
376.131g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
376.408g/mol
Monoisotopic Mass:
376.131g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
61.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
4.4
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