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16203-25-1 | 1H-3a,6-Methanoazulene-3-carboxylic acid, octahydro-7,7-dimethyl-8-methylene-, (3S,3aR,6R,8aS)-
CAS No: 16203-25-1 Catalog No: AG001SNP MDL No:
Product Description
Catalog Number:
AG001SNP
Chemical Name:
1H-3a,6-Methanoazulene-3-carboxylic acid, octahydro-7,7-dimethyl-8-methylene-, (3S,3aR,6R,8aS)-
CAS Number:
16203-25-1
Molecular Formula:
C15H22O2
Molecular Weight:
234.3340
IUPAC Name:
(1R,2S,5S,8R)-7,7-dimethyl-6-methylidenetricyclo[6.2.1.01,5]undecane-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,1,4-8H2,2-3H3,(H,16,17)/t10-,11-,12-,15-/m1/s1
InChI Key:
IJGMVUXEZUEDJR-RTWAVKEYSA-N
SMILES:
OC(=O)[C@H]1CC[C@H]2[C@@]31CC[C@H](C3)C(C2=C)(C)C
EC Number:
240-332-5
UNII:
6W12127I74
Properties
Complexity:
396
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
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:
3.6
Literature
| Title | Journal |
|---|---|
| Tricyclic sesquiterpenes from Vetiveria zizanoides (L.) Nash as antimycobacterial agents. | Chemical biology & drug design 20131101 |
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