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methyl (2S,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[4-(hydroxymethyl)-2-nitrophenoxy]oxane-2-carboxylate

methyl (2S,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[4-(hydroxymethyl)-2-nitrophenoxy]oxane-2-carboxylate

CAS: 148579-94-6

Formula: C20H23NO13

SMILES: COC(=O)[C@H]1O[C@@H](OC2=CC=C(CO)C=C2[N+]([O-])=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O

IUPAC: methyl (2S,3S,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[4-(hydroxymethyl)-2-nitrophenoxy]oxane-2-carboxylate

InChI: InChI=1S/C20H23NO13/c1-9(23)30-15-16(31-10(2)24)18(32-11(3)25)20(34-17(15)19(26)29-4)33-14-6-5-12(8-22)7-13(14)21(27)28/h5-7,15-18,20,22H,8H2,1-4H3/t15-,16-,17-,18+,20+/m0/s1

Composition: C (49.49%), H (4.78%), N (2.89%), O (42.85%)

Molar Mass: 485.398

Atom Count: 57

Heavy Atom Count: 34

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 5
Exact Mass 485.116939805
Formal Charge 0
FSP3 0.5
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 9
Hydrogen Bond Donor Count 1
InChIKey GJBOWDPMTQHFJU-KVIJGQROSA-N
Lipinski's Rule of Five 1
Molar Refractivity 105.41
Topological Polar Surface Area 187.03
Polarizability 42.78
Ring Count 2
Rotatable Bond Count 12

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