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16202-79-2 | 1H-3a,6-Methanoazulene-3-carboxylic acid, 2,3,4,5,6,7-hexahydro-7,7,8-trimethyl-, (3S,3aS,6R)-
CAS No: 16202-79-2 Catalog No: AG001SNQ MDL No:
Product Description
Catalog Number:
AG001SNQ
Chemical Name:
1H-3a,6-Methanoazulene-3-carboxylic acid, 2,3,4,5,6,7-hexahydro-7,7,8-trimethyl-, (3S,3aS,6R)-
CAS Number:
16202-79-2
Molecular Formula:
C15H22O2
Molecular Weight:
234.3340
IUPAC Name:
(1S,2S,8R)-6,7,7-trimethyltricyclo[6.2.1.01,5]undec-5-ene-2-carboxylic acid
InChI:
InChI=1S/C15H22O2/c1-9-11-4-5-12(13(16)17)15(11)7-6-10(8-15)14(9,2)3/h10,12H,4-8H2,1-3H3,(H,16,17)/t10-,12-,15-/m1/s1
InChI Key:
DHPMFKAJSXGYDJ-IXPVHAAZSA-N
SMILES:
OC(=O)[C@H]1CCC2=C(C([C@H]3C[C@@]12CC3)(C)C)C
Properties
Complexity:
419
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
234.162g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
234.339g/mol
Monoisotopic Mass:
234.162g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
37.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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