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10208-54-5 | 2(1H)-Naphthalenone, 7-ethynyl-4a,5,6,7,8,8a-hexahydro-1,4a-dimethyl-, (1S,4aS,7R,8aR)-
CAS No: 10208-54-5 Catalog No: AG0006LZ MDL No:
Product Description
Catalog Number:
AG0006LZ
Chemical Name:
2(1H)-Naphthalenone, 7-ethynyl-4a,5,6,7,8,8a-hexahydro-1,4a-dimethyl-, (1S,4aS,7R,8aR)-
CAS Number:
10208-54-5
Molecular Formula:
C14H18O
Molecular Weight:
202.2921
IUPAC Name:
(1S,4aS,7R,8aR)-7-ethynyl-1,4a-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one
InChI:
InChI=1S/C14H18O/c1-4-11-5-7-14(3)8-6-13(15)10(2)12(14)9-11/h1,6,8,10-12H,5,7,9H2,2-3H3/t10-,11+,12+,14-/m0/s1
InChI Key:
WLJJVPSVSROSLC-SFTQSGBHSA-N
SMILES:
C#C[C@@H]1CC[C@@]2([C@H](C1)[C@H](C)C(=O)C=C2)C
Properties
Complexity:
357
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
202.136g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
202.297g/mol
Monoisotopic Mass:
202.136g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
17.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
Literature
| Title | Journal |
|---|---|
| Synthetic approach to exo-endo cross-conjugated cyclohexadienones and its application to the syntheses of dehydrobrachylaenolide, isodehydrochamaecynone, and trans-isodehydrochamaecynone. | Journal of natural products 20030501 |
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