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88197-30-2 | Spiro(2H-1-benzopyran-2,2-bicyclo(3.1.1)heptane)-6,8-dicarboxaldehyde,3,4-dihydro-5,7-dihydroxy-6,6-dimethyl-4-(2-methylpropyl)-, (1R,2R,4R,5S)-
CAS No: 88197-30-2 Catalog No: AG008BIH MDL No:
Product Description
Catalog Number:
AG008BIH
Chemical Name:
Spiro(2H-1-benzopyran-2,2-bicyclo(3.1.1)heptane)-6,8-dicarboxaldehyde,3,4-dihydro-5,7-dihydroxy-6,6-dimethyl-4-(2-methylpropyl)-, (1R,2R,4R,5S)-
CAS Number:
88197-30-2
Molecular Formula:
C23H30O5
Molecular Weight:
386.4813
IUPAC Name:
(1'R,2R,4R,5'S)-5,7-dihydroxy-6',6'-dimethyl-4-(2-methylpropyl)spiro[3,4-dihydrochromene-2,2'-bicyclo[3.1.1]heptane]-6,8-dicarbaldehyde
InChI:
InChI=1S/C23H30O5/c1-12(2)7-13-9-23(6-5-14-8-17(23)22(14,3)4)28-21-16(11-25)19(26)15(10-24)20(27)18(13)21/h10-14,17,26-27H,5-9H2,1-4H3/t13-,14+,17-,23-/m1/s1
InChI Key:
SULUCYRQUAHFJK-DOGSQSLWSA-N
SMILES:
O=Cc1c2O[C@]3(CC[C@H]4C[C@@H]3C4(C)C)C[C@H](c2c(c(c1O)C=O)O)CC(C)C
Properties
Complexity:
631
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
386.209g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
386.488g/mol
Monoisotopic Mass:
386.209g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
83.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.5
Literature
| Title | Journal |
|---|---|
| Quantitative structure-activity relationship study of phloroglucinol-terpene adducts as anti-leishmanial agents. | Bioorganic & medicinal chemistry letters 20110715 |
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