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116424-69-2 | 6(2H)-Benzofuranone, 2-(1,3-benzodioxol-5-yl)-3,3a,7,7a-tetrahydro-3a,4-dimethoxy-3-methyl-7-(2-propen-1-yl)-, (2R,3S,3aS,7S,7aR)-
CAS No: 116424-69-2 Catalog No: AG000CHH MDL No:MFCD26406196
Product Description
Catalog Number:
AG000CHH
Chemical Name:
6(2H)-Benzofuranone, 2-(1,3-benzodioxol-5-yl)-3,3a,7,7a-tetrahydro-3a,4-dimethoxy-3-methyl-7-(2-propen-1-yl)-, (2R,3S,3aS,7S,7aR)-
CAS Number:
116424-69-2
Molecular Formula:
C21H24O6
Molecular Weight:
372.4117
MDL Number:
MFCD26406196
IUPAC Name:
(2S,3R,3aR,7S,7aS)-2-(1,3-benzodioxol-5-yl)-3a,4-dimethoxy-3-methyl-7-prop-2-enyl-2,3,7,7a-tetrahydro-1-benzofuran-6-one
InChI:
InChI=1S/C21H24O6/c1-5-6-14-15(22)10-18(23-3)21(24-4)12(2)19(27-20(14)21)13-7-8-16-17(9-13)26-11-25-16/h5,7-10,12,14,19-20H,1,6,11H2,2-4H3/t12-,14-,19+,20+,21+/m1/s1
InChI Key:
COELSLLVNMRXHB-KYIFXELVSA-N
SMILES:
C=CC[C@@H]1C(=O)C=C([C@]2([C@@H]1O[C@H]([C@@H]2C)c1ccc2c(c1)OCO2)OC)OC
Properties
Complexity:
630
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
0
Exact Mass:
372.157g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
372.417g/mol
Monoisotopic Mass:
372.157g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
63.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
Literature
| Title | Journal |
|---|---|
| Chemical constituents from the leaves of Magnolia denudata. | Journal of Asian natural products research 20010101 |
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