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120090-82-6 | Naphtho[2,3-d]-1,3-dioxole-6-carboxylic acid, 5,6,7,8-tetrahydro-7-methylene-8-oxo-5-(3,4,5-trimethoxyphenyl)-, (5R,6S)-
CAS No: 120090-82-6 Catalog No: AG000QAD MDL No:
Product Description
Catalog Number:
AG000QAD
Chemical Name:
Naphtho[2,3-d]-1,3-dioxole-6-carboxylic acid, 5,6,7,8-tetrahydro-7-methylene-8-oxo-5-(3,4,5-trimethoxyphenyl)-, (5R,6S)-
CAS Number:
120090-82-6
Molecular Formula:
C22H20O8
Molecular Weight:
412.3894
IUPAC Name:
(7S)-6-methylidene-5-oxo-8-(3,4,5-trimethoxyphenyl)-7,8-dihydrobenzo[f][1,3]benzodioxole-7-carboxylic acid
InChI:
InChI=1S/C22H20O8/c1-10-18(22(24)25)19(11-5-16(26-2)21(28-4)17(6-11)27-3)12-7-14-15(30-9-29-14)8-13(12)20(10)23/h5-8,18-19H,1,9H2,2-4H3,(H,24,25)/t18-,19?/m1/s1
InChI Key:
HLSXUNBUCPHTDA-MRTLOADZSA-N
SMILES:
COc1cc(cc(c1OC)OC)[C@H]1[C@H](C(=O)O)C(=C)C(=O)c2c1cc1OCOc1c2
NSC Number:
627278
Properties
Complexity:
679
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
412.116g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
412.394g/mol
Monoisotopic Mass:
412.116g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
101A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3
Literature
| Title | Journal |
|---|---|
| Naphthalene analogues of lignans. | The Journal of organic chemistry 20030207 |
| Synthesis and cytotoxic activities of analogues of thuriferic acid. | Bioorganic & medicinal chemistry 20020201 |
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