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115834-33-8 | 5,12-Epoxybenzocyclodecene-6,7-diol, 3,4,4a,5,6,7,8,9,10,11,12,12a-dodecahydro-9-hydroperoxy-1,6-dimethyl-10-methylene-4-(1-methylethyl)-, 7-acetate, (4R,4aR,5R,6R,7S,9S,12R,12aR)-
CAS No: 115834-33-8 Catalog No: AG000GXH MDL No:
Product Description
Catalog Number:
AG000GXH
Chemical Name:
5,12-Epoxybenzocyclodecene-6,7-diol, 3,4,4a,5,6,7,8,9,10,11,12,12a-dodecahydro-9-hydroperoxy-1,6-dimethyl-10-methylene-4-(1-methylethyl)-, 7-acetate, (4R,4aR,5R,6R,7S,9S,12R,12aR)-
CAS Number:
115834-33-8
Molecular Formula:
C22H34O6
Molecular Weight:
394.5018
IUPAC Name:
[(1R,2R,6R,7R,8R,9R,10S,12S)-12-hydroperoxy-9-hydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl] acetate
InChI:
InChI=1S/C22H34O6/c1-11(2)15-8-7-12(3)19-17-9-13(4)16(28-25)10-18(26-14(5)23)22(6,24)21(27-17)20(15)19/h7,11,15-21,24-25H,4,8-10H2,1-3,5-6H3/t15-,16+,17-,18+,19-,20-,21-,22-/m1/s1
InChI Key:
FWTHLONYJCIPFC-DIHPLBBDSA-N
SMILES:
OO[C@H]1C[C@H](OC(=O)C)[C@@](C)(O)[C@@H]2O[C@H](CC1=C)[C@@H]1[C@H]2[C@H](CC=C1C)C(C)C
Properties
Complexity:
655
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
8
Defined Bond Stereocenter Count:
0
Exact Mass:
394.236g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
394.508g/mol
Monoisotopic Mass:
394.236g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
85.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
Literature
| Title | Journal |
|---|---|
| A unified strategy for enantioselective total synthesis of cladiellin and briarellin diterpenes: total synthesis of briarellins E and F and the putative structure of alcyonin and revision of its structure assignment. | The Journal of organic chemistry 20090807 |
| Total synthesis of the reputed structure of alcyonin and reassignment of its structure. | Organic letters 20030501 |
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