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88054-40-4 | Benz[a]anthracene-3,4-diol, 3,4-dihydro-10-(hydroxymethyl)-, trans-
CAS No: 88054-40-4 Catalog No: AG004IHX MDL No:
Product Description
Catalog Number:
AG004IHX
Chemical Name:
Benz[a]anthracene-3,4-diol, 3,4-dihydro-10-(hydroxymethyl)-, trans-
CAS Number:
88054-40-4
Molecular Formula:
C19H16O3
Molecular Weight:
292.3285
IUPAC Name:
(3R,4R)-10-(hydroxymethyl)-3,4-dihydrobenzo[a]anthracene-3,4-diol
InChI:
InChI=1S/C19H16O3/c20-10-11-1-2-12-8-13-3-4-16-15(5-6-18(21)19(16)22)17(13)9-14(12)7-11/h1-9,18-22H,10H2/t18-,19-/m1/s1
InChI Key:
CJWVSZQNMOCMFB-RTBURBONSA-N
SMILES:
OCc1ccc2c(c1)cc1c(c2)ccc2c1C=C[C@H]([C@@H]2O)O
Properties
Complexity:
434
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
292.11g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
292.334g/mol
Monoisotopic Mass:
292.11g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
60.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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