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139615-23-9 | 1,6-Naphthalenediol, [(hydroxymethylphenylene)bis(methylene)]bis- (9CI)
CAS No: 139615-23-9 Catalog No: AG001BEI MDL No:
Product Description
Catalog Number:
AG001BEI
Chemical Name:
1,6-Naphthalenediol, [(hydroxymethylphenylene)bis(methylene)]bis- (9CI)
CAS Number:
139615-23-9
Molecular Formula:
C29H24O5
Molecular Weight:
452.4979
IUPAC Name:
2-[[2-[(1,6-dihydroxynaphthalen-2-yl)methyl]-3-(hydroxymethyl)phenyl]methyl]naphthalene-1,6-diol
InChI:
InChI=1S/C29H24O5/c30-16-22-3-1-2-17(12-20-6-4-18-13-23(31)8-10-25(18)28(20)33)27(22)15-21-7-5-19-14-24(32)9-11-26(19)29(21)34/h1-11,13-14,30-34H,12,15-16H2
InChI Key:
DDWSMBZSWCAHMH-UHFFFAOYSA-N
SMILES:
OCc1cccc(c1Cc1ccc2c(c1O)ccc(c2)O)Cc1ccc2c(c1O)ccc(c2)O
Properties
Complexity:
656
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
452.162g/mol
Formal Charge:
0
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
452.506g/mol
Monoisotopic Mass:
452.162g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
101A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6
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