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88818-34-2 | 1,4-Naphthalenedione, 2-(1,4-dihydroxy-4-methylpentyl)-5,8-dihydroxy-
CAS No: 88818-34-2 Catalog No: AG004C4I MDL No:
Product Description
Catalog Number:
AG004C4I
Chemical Name:
1,4-Naphthalenedione, 2-(1,4-dihydroxy-4-methylpentyl)-5,8-dihydroxy-
CAS Number:
88818-34-2
Molecular Formula:
C16H18O6
Molecular Weight:
306.3105
IUPAC Name:
2-(1,4-dihydroxy-4-methylpentyl)-5,8-dihydroxynaphthalene-1,4-dione
InChI:
InChI=1S/C16H18O6/c1-16(2,22)6-5-9(17)8-7-12(20)13-10(18)3-4-11(19)14(13)15(8)21/h3-4,7,9,17-19,22H,5-6H2,1-2H3
InChI Key:
LMNUNBNFOAXLIX-UHFFFAOYSA-N
SMILES:
OC(C1=CC(=O)c2c(C1=O)c(O)ccc2O)CCC(O)(C)C
Properties
Complexity:
495
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
306.11g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
306.314g/mol
Monoisotopic Mass:
306.11g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
115A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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