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120092-51-5 | 2-Phenanthrenecarboxylic acid, 4b,5,6,7,8,8a,9,10-octahydro-3,4b,8,8-tetramethyl-10-oxo-, (4bS,8aS)-
CAS No: 120092-51-5 Catalog No: AG000QA7 MDL No:
Product Description
Catalog Number:
AG000QA7
Chemical Name:
2-Phenanthrenecarboxylic acid, 4b,5,6,7,8,8a,9,10-octahydro-3,4b,8,8-tetramethyl-10-oxo-, (4bS,8aS)-
CAS Number:
120092-51-5
Molecular Formula:
C19H24O3
Molecular Weight:
300.3921
IUPAC Name:
(4bS,8aS)-3,4b,8,8-tetramethyl-10-oxo-6,7,8a,9-tetrahydro-5H-phenanthrene-2-carboxylic acid
InChI:
InChI=1S/C19H24O3/c1-11-8-14-13(9-12(11)17(21)22)15(20)10-16-18(2,3)6-5-7-19(14,16)4/h8-9,16H,5-7,10H2,1-4H3,(H,21,22)/t16-,19+/m0/s1
InChI Key:
GIJYIDPOODRNAM-QFBILLFUSA-N
SMILES:
O=C1C[C@H]2C(C)(C)CCC[C@@]2(c2c1cc(C(=O)O)c(c2)C)C
Properties
Complexity:
495
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
300.173g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
300.398g/mol
Monoisotopic Mass:
300.173g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
54.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.7
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