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113794-77-7 | Anthra[1,2-b]furan-6,11-dione, 2,3-dihydro-2,4,8,10-tetrahydroxy-3-(3-oxobutyl)-, (2S-trans)- (9CI)
CAS No: 113794-77-7 Catalog No: AG0009PC MDL No:
Product Description
Catalog Number:
AG0009PC
Chemical Name:
Anthra[1,2-b]furan-6,11-dione, 2,3-dihydro-2,4,8,10-tetrahydroxy-3-(3-oxobutyl)-, (2S-trans)- (9CI)
CAS Number:
113794-77-7
Molecular Formula:
C20H16O8
Molecular Weight:
384.3362
IUPAC Name:
(2S,3S)-2,4,8,10-tetrahydroxy-3-(3-oxobutyl)-2,3-dihydronaphtho[3,2-g][1]benzofuran-6,11-dione
InChI:
InChI=1S/C20H16O8/c1-7(21)2-3-9-15-13(24)6-11-16(19(15)28-20(9)27)18(26)14-10(17(11)25)4-8(22)5-12(14)23/h4-6,9,20,22-24,27H,2-3H2,1H3/t9-,20-/m0/s1
InChI Key:
CQHLQVWKORQOPA-LXGOIASLSA-N
SMILES:
CC(=O)CC[C@@H]1[C@@H](O)Oc2c1c(O)cc1c2C(=O)c2c(C1=O)cc(cc2O)O
Properties
Complexity:
677
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
384.085g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
384.34g/mol
Monoisotopic Mass:
384.085g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
141A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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