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Home > Other Heterocycles > 340774-69-8
340774-69-8 | (2E)-4-[(1R,5R,6R)-3-(1E)-1-Hepten-1-yl-5-hydroxy-4-(hydroxymethyl)-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methyl-2-butenoicacid
CAS No: 340774-69-8 Catalog No: AG01ENHG MDL No:
Product Description
Catalog Number:
AG01ENHG
Chemical Name:
(2E)-4-[(1R,5R,6R)-3-(1E)-1-Hepten-1-yl-5-hydroxy-4-(hydroxymethyl)-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methyl-2-butenoicacid
CAS Number:
340774-69-8
Molecular Formula:
C19H26O6
Molecular Weight:
350.4061
IUPAC Name:
(E)-4-[(1R,5R,6R)-3-[(E)-hept-1-enyl]-5-hydroxy-4-(hydroxymethyl)-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoic acid
InChI:
InChI=1S/C19H26O6/c1-3-4-5-6-7-8-13-14(11-20)15(21)17-19(25-17,16(13)22)10-9-12(2)18(23)24/h7-9,15,17,20-21H,3-6,10-11H2,1-2H3,(H,23,24)/b8-7+,12-9+/t15-,17-,19+/m1/s1
InChI Key:
UDSQZJMGPSRCEM-HDKVZZTHSA-N
SMILES:
CCCCC/C=C/C1=C(CO)[C@@H](O)[C@@H]2[C@@](C1=O)(C/C=C(/C(=O)O)\C)O2
Properties
Complexity:
630
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
2
Exact Mass:
350.173g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
350.411g/mol
Monoisotopic Mass:
350.173g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
107A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2
Literature
| Title | Journal |
|---|---|
| Total synthsis of (+)-ambuic acid: α-bromination with 1,2-dibromotetrachloroethane. | The Journal of organic chemistry 20120302 |
| Ambuic acid and torreyanic acid derivatives from the endolichenic fungus Pestalotiopsis sp. | Journal of natural products 20090101 |
| Stereochemical analysis by solid-state NMR: structural predictions in ambuic acid. | The Journal of organic chemistry 20030613 |
| Total synthesis of the quinone epoxide dimer (+)-torreyanic acid: application of a biomimetic oxidation/electrocyclization/Diels-Alder dimerization cascade. | Journal of the American Chemical Society 20030430 |
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