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2D Structure
Also known as: 151p774, (2s,3s)-3,4-dimethyl-2-phenylmorpholine bis(2,3-dihydroxysuccinate)
Molecular Formula
C20H29NO13
Molecular Weight
491.4  g/mol
InChI Key
BCCGKQFZUUQSEX-VWXHXBRYSA-N

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2,3-dihydroxybutanedioic acid;(2S,3S)-3,4-dimethyl-2-phenylmorpholine
2.1.2 InChI
InChI=1S/C12H17NO.2C4H6O6/c1-10-12(14-9-8-13(10)2)11-6-4-3-5-7-11;2*5-1(3(7)8)2(6)4(9)10/h3-7,10,12H,8-9H2,1-2H3;2*1-2,5-6H,(H,7,8)(H,9,10)/t10-,12+;;/m0../s1
2.1.3 InChI Key
BCCGKQFZUUQSEX-VWXHXBRYSA-N
2.1.4 Canonical SMILES
CC1C(OCCN1C)C2=CC=CC=C2.C(C(C(=O)O)O)(C(=O)O)O.C(C(C(=O)O)O)(C(=O)O)O
2.1.5 Isomeric SMILES
C[C@H]1[C@@H](OCCN1C)C2=CC=CC=C2.C(C(C(=O)O)O)(C(=O)O)O.C(C(C(=O)O)O)(C(=O)O)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 151p774

2. (2s,3s)-3,4-dimethyl-2-phenylmorpholine Bis(2,3-dihydroxysuccinate)

2.3 Create Date
2015-02-16
3 Chemical and Physical Properties
Molecular Weight 491.4 g/mol
Molecular Formula C20H29NO13
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count14
Rotatable Bond Count7
Exact Mass491.16388998 g/mol
Monoisotopic Mass491.16388998 g/mol
Topological Polar Surface Area243 Ų
Heavy Atom Count34
Formal Charge0
Complexity311
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count4
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count3