Cas no 6730-17-2 (myo-Inositol,1,4,5,6-tetraacetate 3-benzoate (9CI))
6730-17-2 structure
Product Name:myo-Inositol,1,4,5,6-tetraacetate 3-benzoate (9CI)
CAS No:6730-17-2
MF:C21H24O11
MW:452.408667564392
CID:530215
PubChem ID:320734
Update Time:2025-04-19
myo-Inositol,1,4,5,6-tetraacetate 3-benzoate (9CI) Chemical and Physical Properties
Names and Identifiers
-
- myo-Inositol,1,4,5,6-tetraacetate 3-benzoate (9CI)
- (2,3,4,5-tetraacetyloxy-6-hydroxycyclohexyl) benzoate
- DTXSID90313358
- 6730-17-2
- NSC269407
- NSC-269407
-
- Inchi： 1S/C21H24O11/c1-10(22)28-16-15(26)17(32-21(27)14-8-6-5-7-9-14)19(30-12(3)24)20(31-13(4)25)18(16)29-11(2)23/h5-9,15-20,26H,1-4H3
- InChI Key： HOEDJCIYWSSOHH-UHFFFAOYSA-N
- SMILES： O(C(C)=O)C1C(C(C(C(C1OC(C)=O)OC(C1C=CC=CC=1)=O)O)OC(C)=O)OC(C)=O
Computed Properties
- Exact Mass: 452.13182
- Monoisotopic Mass: 452.13186158g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 11
- Heavy Atom Count: 32
- Rotatable Bond Count: 11
- Complexity: 727
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 6
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 0.8
- Topological Polar Surface Area: 152?2
Experimental Properties
- PSA: 151.73
myo-Inositol,1,4,5,6-tetraacetate 3-benzoate (9CI) Related Literature
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Yukiya Kitayama Polym. Chem., 2014,5, 2784-2792
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Helga Garcia,Rui Ferreira,Marija Petkovic,Jamie L. Ferguson,Maria C. Leit?o,H. Q. Nimal Gunaratne,Luís Paulo N. Rebelo Green Chem., 2010,12, 367-369
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Dan Yang,Yanping Zhou,Xianhong Rui,Jixin Zhu,Ziyang Lu,Eileen Fong,Qingyu Yan RSC Adv., 2013,3, 14960-14962
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Daniel Messmer,Stefan Salentinig,Jakob Heier Nanoscale, 2019,11, 6929-6938
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Bruce Parkinson Energy Environ. Sci., 2010,3, 509-511
6730-17-2 (myo-Inositol,1,4,5,6-tetraacetate 3-benzoate (9CI)) Related Products
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- 1270529-38-8(1,2,3,4,5,6-Hexahydro-[2,3]bipyridinyl-6-ol)
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