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127486-63-9 | Benzoic acid, 3-chloro-6-hydroxy-4-methoxy-2-methyl-, (2R,2aS,4aR,7aR,7bR)-3-formyl-2,2a,4a,5,6,7,7a,7b-octahydro-2a,4a-dihydroxy-6,6,7b-trimethyl-1H-cyclobut[e]inden-2-yl ester
CAS No: 127486-63-9 Catalog No: AG000X40 MDL No:
Product Description
Catalog Number:
AG000X40
Chemical Name:
Benzoic acid, 3-chloro-6-hydroxy-4-methoxy-2-methyl-, (2R,2aS,4aR,7aR,7bR)-3-formyl-2,2a,4a,5,6,7,7a,7b-octahydro-2a,4a-dihydroxy-6,6,7b-trimethyl-1H-cyclobut[e]inden-2-yl ester
CAS Number:
127486-63-9
Molecular Formula:
C24H29ClO7
Molecular Weight:
464.9359
IUPAC Name:
[(2R,2aS,4aR,7aR,7bR)-3-formyl-2a,4a-dihydroxy-6,6,7b-trimethyl-2,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-2-yl] 3-chloro-6-hydroxy-4-methoxy-2-methylbenzoate
InChI:
InChI=1S/C24H29ClO7/c1-12-18(14(27)6-15(31-5)19(12)25)20(28)32-17-9-22(4)16-8-21(2,3)11-23(16,29)7-13(10-26)24(17,22)30/h6-7,10,16-17,27,29-30H,8-9,11H2,1-5H3/t16-,17-,22-,23+,24+/m1/s1
InChI Key:
XOGUZUVXPLTDMB-FUVFEPFRSA-N
SMILES:
O=CC1=C[C@]2(O)CC(C[C@@H]2[C@@]2([C@@]1(O)[C@H](OC(=O)c1c(O)cc(c(c1C)Cl)OC)C2)C)(C)C
Properties
Complexity:
842
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
0
Exact Mass:
464.16g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
464.939g/mol
Monoisotopic Mass:
464.16g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
113A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4
Literature
| Title | Journal |
|---|---|
| Bioactive sesquiterpene aryl esters from the culture broth of Armillaria sp. | Journal of natural products 20150123 |
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