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123003-47-4 | 4H-Pyran-2-hexanoic acid, 6-ethyl-β-hydroxy-α,γ,ε,3,5-pentamethyl-δ,4-dioxo-, (2S)-2-methyl-1-[(1S)-1-methyl-2-oxobutyl]-3-oxopentyl ester, (αS,βS,γR,εR)-
CAS No: 123003-47-4 Catalog No: AG000JYF MDL No:
Product Description
Catalog Number:
AG000JYF
Chemical Name:
4H-Pyran-2-hexanoic acid, 6-ethyl-β-hydroxy-α,γ,ε,3,5-pentamethyl-δ,4-dioxo-, (2S)-2-methyl-1-[(1S)-1-methyl-2-oxobutyl]-3-oxopentyl ester, (αS,βS,γR,εR)-
CAS Number:
123003-47-4
Molecular Formula:
C29H44O8
Molecular Weight:
520.6549
IUPAC Name:
[(4S,6S)-4,6-dimethyl-3,7-dioxononan-5-yl] 6-(6-ethyl-3,5-dimethyl-4-oxopyran-2-yl)-3-hydroxy-2,2,4-trimethyl-5-oxohexanoate
InChI:
InChI=1S/C29H44O8/c1-11-20(30)15(4)26(16(5)21(31)12-2)37-28(35)29(9,10)27(34)17(6)22(32)14-24-19(8)25(33)18(7)23(13-3)36-24/h15-17,26-27,34H,11-14H2,1-10H3/t15-,16-,17?,27?/m1/s1
InChI Key:
HBLBJTXSYDMQDU-OJQYZGAJSA-N
SMILES:
CCC(=O)[C@H](C([C@@H](C(=O)CC)C)OC(=O)[C@H]([C@H]([C@H](C(=O)[C@@H](c1oc(CC)c(c(=O)c1C)C)C)C)O)C)C
Properties
Complexity:
962
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
520.304g/mol
Formal Charge:
0
Heavy Atom Count:
37
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
520.663g/mol
Monoisotopic Mass:
520.304g/mol
Rotatable Bond Count:
15
Topological Polar Surface Area:
124A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
Literature
| Title | Journal |
|---|---|
| Synthetic studies on siphonariid polypropionates: synthesis and isomerization of the caloundrin B trioxaadamantane ring system. | Organic letters 20090319 |
| First asymmetric synthesis of the cyclohexanone subunit of baconipyrones A and B. Revision of its structure. | Organic letters 20040902 |
| Synthesis of the cyclohexan subunit of baconipyrones A and B from furan. | Organic letters 20010111 |
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