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23460-01-7 | 9H-Xanthen-9-one, 4-chloro-3,8-dihydroxy-6-methoxy-1-methyl-
CAS No: 23460-01-7 Catalog No: AG002NC5 MDL No:
Product Description
Catalog Number:
AG002NC5
Chemical Name:
9H-Xanthen-9-one, 4-chloro-3,8-dihydroxy-6-methoxy-1-methyl-
CAS Number:
23460-01-7
Molecular Formula:
C15H11ClO5
Molecular Weight:
306.6978
IUPAC Name:
4-chloro-3,8-dihydroxy-6-methoxy-1-methylxanthen-9-one
InChI:
InChI=1S/C15H11ClO5/c1-6-3-9(18)13(16)15-11(6)14(19)12-8(17)4-7(20-2)5-10(12)21-15/h3-5,17-18H,1-2H3
InChI Key:
CCCPQTCGPQONAG-UHFFFAOYSA-N
SMILES:
COc1cc(O)c2c(c1)oc1c(c2=O)c(C)cc(c1Cl)O
NSC Number:
319946
Properties
Complexity:
417
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
306.03g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
306.698g/mol
Monoisotopic Mass:
306.03g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
76A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
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