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113704-34-0 | 5-Heptenoic acid, 7-[7-[3-hydroxy-5-(4-hydroxyphenyl)-1-pentenyl]-3,8-dioxatricyclo[3.2.1.02,4]oct-6-yl]-, [1α,2β,4β,5α,6α(Z),7α(1E,3R*)]- (9CI)
CAS No: 113704-34-0 Catalog No: AG0009EK MDL No:
Product Description
Catalog Number:
AG0009EK
Chemical Name:
5-Heptenoic acid, 7-[7-[3-hydroxy-5-(4-hydroxyphenyl)-1-pentenyl]-3,8-dioxatricyclo[3.2.1.02,4]oct-6-yl]-, [1α,2β,4β,5α,6α(Z),7α(1E,3R*)]- (9CI)
CAS Number:
113704-34-0
Molecular Formula:
C24H30O6
Molecular Weight:
414.4914
IUPAC Name:
7-[7-[3-hydroxy-5-(4-hydroxyphenyl)pent-1-enyl]-3,8-dioxatricyclo[3.2.1.02,4]octan-6-yl]hept-5-enoic acid
InChI:
InChI=1S/C24H30O6/c25-16-10-7-15(8-11-16)9-12-17(26)13-14-19-18(5-3-1-2-4-6-20(27)28)21-23-24(30-23)22(19)29-21/h1,3,7-8,10-11,13-14,17-19,21-26H,2,4-6,9,12H2,(H,27,28)
InChI Key:
NJABDNZVADRMNM-UHFFFAOYSA-N
SMILES:
OC(=O)CCCC=CCC1C(C=CC(CCc2ccc(cc2)O)O)C2OC1C1C2O1
Properties
Complexity:
638
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
414.204g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
414.498g/mol
Monoisotopic Mass:
414.204g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
99.5A^2
Undefined Atom Stereocenter Count:
7
Undefined Bond Stereocenter Count:
2
XLogP3:
2.7
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