Free Chemical Databases
-
[Synonyms]
NSC624379
NCI60_007329
[Structure]
[ Properties Computed from Structure]
Molecular Weight 208.2967 [g/mol] Molecular Formula C13H20O2 XLogP 1.1 H-Bond Donor 1 H-Bond Acceptor 2 Rotatable Bond Count 0 Tautomer Count 2 Exact Mass 208.14633 MonoIsotopic Mass 208.14633 Topological Polar Surface Area 37.3 Heavy Atom Count 15 Formal Charge 0 Complexity 327 Isotope Atom Count 0 Defined Atom StereoCenter Count 2 Undefined Atom StereoCenter Count 0 Defined Bond StereoCenter Count 0 Undefined Bond StereoCenter Count 0 Covalently-Bonded Unit Count 1
[ Descriptors Computed from Structure]
IUPAC Name: (6S,8aS)-6-hydroxy-5,5,8a-trimethyl-3,6,7,
8-tetrahydro-2H-naphthalen-1-one
Canonical SMILES: CC1(C(CCC2(C1=CCCC2=O)C)O)C
Isomeric SMILES: CC1([C@H](CC[C@]2(C1=CCCC2=O)C)O)C
InChI: InChI=1/C13H20O2/c1-12(2)9-5-4-6-11(15)13(9,3)8-7-10(12)14/h5,10,14H,4,
6-8H2,1-3H3/t10-,13-/m0/s1
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