Cas no 62512-04-3 (4-Isobenzofurancarboxylicacid, 1,3-dihydro-5,7-dimethoxy-6-methyl-1-oxo-, methyl ester)
62512-04-3 structure
Product Name:4-Isobenzofurancarboxylicacid, 1,3-dihydro-5,7-dimethoxy-6-methyl-1-oxo-, methyl ester
CAS No:62512-04-3
MF:C13H14O6
MW:266.246664524078
CID:526665
Update Time:2025-04-19
4-Isobenzofurancarboxylicacid, 1,3-dihydro-5,7-dimethoxy-6-methyl-1-oxo-, methyl ester Chemical and Physical Properties
Names and Identifiers
-
- 4-Isobenzofurancarboxylicacid, 1,3-dihydro-5,7-dimethoxy-6-methyl-1-oxo-, methyl ester
- Djalonensin
- 1,3-Dihydro-5,7-dimethoxy-6-methyl-1-oxo-4-isobenzofurancarboxylic acid methyl ester
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- Inchi： 1S/C13H14O6/c1-6-10(16-2)8(12(14)18-4)7-5-19-13(15)9(7)11(6)17-3/h5H2,1-4H3
- InChI Key： PNCHCGZPCUVWGD-UHFFFAOYSA-N
- SMILES： COC(C1C(OC)=C(C)C(OC)=C2C=1COC2=O)=O
Computed Properties
- Exact Mass: 266.07902
- Monoisotopic Mass: 266.079
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 6
- Heavy Atom Count: 19
- Rotatable Bond Count: 4
- Complexity: 368
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 71.1A^2
Experimental Properties
- PSA: 71.06
4-Isobenzofurancarboxylicacid, 1,3-dihydro-5,7-dimethoxy-6-methyl-1-oxo-, methyl ester Related Literature
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Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-Morales CrystEngComm, 2013,15, 2206-2212
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Gaurav J. Shah,Eric P.-Y. Chiou,Ming C. Wu,Chang-Jin “CJ” Kim Lab Chip, 2009,9, 1732-1739
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Chung-Sung Yang,Mong-Shian Shih,Fang-Yi Chang New J. Chem., 2006,30, 729-735
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Shun-Ze Zhan,Mian Li,Xiao-Ping Zhou,Dan Li,Seik Weng Ng RSC Adv., 2011,1, 1457-1459
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Yi Cao,Yujiao Xiahou,Lixiang Xing,Xiang Zhang,Hong Li,ChenShou Wu,Haibing Xia Nanoscale, 2020,12, 20456-20466
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