Cas no 126655-10-5 (2H-1-Benzopyran-4-aceticacid, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-3,5,7-trihydroxy-, (2R,3R,4S)-)
126655-10-5 structure
Product Name:2H-1-Benzopyran-4-aceticacid, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-3,5,7-trihydroxy-, (2R,3R,4S)-
CAS No:126655-10-5
MF:C17H16O8
MW:348.304145812988
CID:150150
PubChem ID:148001
Update Time:2025-04-19
2H-1-Benzopyran-4-aceticacid, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-3,5,7-trihydroxy-, (2R,3R,4S)- Chemical and Physical Properties
Names and Identifiers
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- 2H-1-Benzopyran-4-aceticacid, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-3,5,7-trihydroxy-, (2R,3R,4S)-
- 126655-10-5
- [2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]acetic acid
- DTXSID70925650
- 4-beta-Carboxymethyl-(-)-epicatechin
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- Inchi： 1S/C17H16O8/c18-9-4-12(20)10-6-15(22)17(7-16(23)24,25-14(10)5-9)8-1-2-11(19)13(21)3-8/h1-5,15,18-22H,6-7H2,(H,23,24)
- InChI Key： QWYWQMMZJQSQDR-UHFFFAOYSA-N
- SMILES： O1C2C=C(C=C(C=2CC(C1(C1C=CC(=C(C=1)O)O)CC(=O)O)O)O)O
Computed Properties
- Exact Mass: 348.08448
- Monoisotopic Mass: 348.08451746g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 6
- Hydrogen Bond Acceptor Count: 8
- Heavy Atom Count: 25
- Rotatable Bond Count: 3
- Complexity: 499
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 2
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 0.7
- Topological Polar Surface Area: 148?2
Experimental Properties
- PSA: 147.68
2H-1-Benzopyran-4-aceticacid, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-3,5,7-trihydroxy-, (2R,3R,4S)- Related Literature
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Aloke Das,K. K. Mahato,Chayan K. Nandi,Tapas Chakraborty,Shridhar R. Gadre,Nikhil A. Gokhale Phys. Chem. Chem. Phys., 2002,4, 2162-2168
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Saeideh Mirfakhraei,Malak Hekmati,Fereshteh Hosseini Eshbala,Hojat Veisi New J. Chem., 2018,42, 1757-1761
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Yukiya Kitayama Polym. Chem., 2014,5, 2784-2792
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Daniel Messmer,Stefan Salentinig,Jakob Heier Nanoscale, 2019,11, 6929-6938
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Gang Pan,Yi-jie Bao,Jie Xu,Tao Liu,Cheng Liu,Yan-yan Qiu,Xiao-jing Shi,Hui Yu,Ting-ting Jia,Xia Yuan,Ze-ting Yuan,Yi-jun Cao RSC Adv., 2016,6, 42109-42119
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