[(3R,4S,6S)-5-acetyloxy-6-[2-(difluoromethyl)-4-nitrophenoxy]-3,4-dimethyloxan-2-yl]methyl acetate

C19H23F2NO8 — CID 161366837

IUPAC[(3R,4S,6S)-5-acetyloxy-6-[2-(difluoromethyl)-4-nitrophenoxy]-3,4-dimethyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](Oc2ccc([N+](=O)[O-])cc2C(F)F)C(OC(C)=O)[C@@H](C)[C@H]1C
InChIInChI=1S/C19H23F2NO8/c1-9-10(2)17(28-12(4)24)19(30-16(9)8-27-11(3)23)29-15-6-5-13(22(25)26)7-14(15)18(20)21/h5-7,9-10,16-19H,8H2,1-4H3/t9-,10+,16?,17?,19-/m1/s1
InChIKeyQKINISSSFQNKOG-ZLCBNBAISA-N
MW431.39 g/mol
LogP3.40
Rot. Bonds7

About [(3R,4S,6S)-5-acetyloxy-6-[2-(difluoromethyl)-4-nitrophenoxy]-3,4-dimethyloxan-2-yl]methyl acetate

[(3R,4S,6S)-5-acetyloxy-6-[2-(difluoromethyl)-4-nitrophenoxy]-3,4-dimethyloxan-2-yl]methyl acetate (PubChem CID 161366837) has the molecular formula C19H23F2NO8 and a molecular weight of 431.39 g/mol. Its IUPAC name is [(3R,4S,6S)-5-acetyloxy-6-[2-(difluoromethyl)-4-nitrophenoxy]-3,4-dimethyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,4S,6S)-5-acetyloxy-6-[2-(difluoromethyl)-4-nitrophenoxy]-3,4-dimethyloxan-2-yl]methyl acetate
PubChem CID161366837
Molecular FormulaC19H23F2NO8
Molecular Weight431.39 g/mol
Exact Mass431.14
IUPAC Name[(3R,4S,6S)-5-acetyloxy-6-[2-(difluoromethyl)-4-nitrophenoxy]-3,4-dimethyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](Oc2ccc([N+](=O)[O-])cc2C(F)F)C(OC(C)=O)[C@@H](C)[C@H]1C
InChIInChI=1S/C19H23F2NO8/c1-9-10(2)17(28-12(4)24)19(30-16(9)8-27-11(3)23)29-15-6-5-13(22(25)26)7-14(15)18(20)21/h5-7,9-10,16-19H,8H2,1-4H3/t9-,10+,16?,17?,19-/m1/s1
InChIKeyQKINISSSFQNKOG-ZLCBNBAISA-N
XLogP3.40
TPSA114.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.39
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[3,4,5-triacetyloxy-6-[2-(difluoromethyl)-4-nitrophenoxy]oxan-2-yl]methyl acetate
CID 130452325
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(2,4-dinitrophenoxy)oxan-2-yl]methyl acetate
CID 100923945
[(3R,5S,6S)-3,4,5-triacetyloxy-6-(2-chloro-4-nitrophenoxy)oxan-2-yl]methyl acetate
CID 71182446
[(3R,4S,6S)-6-(2-formyl-4-nitrophenoxy)-3,4,5-trimethyloxan-2-yl]methyl acetate
CID 130439671
[(3S,4S,6S)-5-acetyloxy-6-(2-fluorophenoxy)-3,4-dimethyloxan-2-yl]methyl acetate
CID 71182074
[(2S,3S,4S,5R)-5-acetyloxy-6-(2-aminophenoxy)-3,4-dimethyloxan-2-yl]methyl acetate
CID 163689508
[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-(4-formyl-2-nitrophenoxy)-3-methyloxan-2-yl]methyl acetate
CID 134392338
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate
CID 13298512
[(3S,4S,6S)-5-acetyloxy-6-(4-fluorophenoxy)-3,4-dimethyloxan-2-yl]methyl acetate
CID 71182084
3-nitro-4-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoic acid
CID 71262566
[(3S,4S,6S)-5-acetyloxy-3,4-dimethyl-6-[2-[2-[2-[(4-nitrobenzoyl)amino]ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate
CID 160903129
[(2R,3S,4S,5R,6S)-4,5-diacetyloxy-6-(4-nitrophenoxy)-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 10628919

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6S)-5-acetyloxy-6-[2-(difluoromethyl)-4-nitrophenoxy]-3,4-dimethyloxan-2-yl]methyl acetate?
The IUPAC name of [(3R,4S,6S)-5-acetyloxy-6-[2-(difluoromethyl)-4-nitrophenoxy]-3,4-dimethyloxan-2-yl]methyl acetate (CID 161366837) is [(3R,4S,6S)-5-acetyloxy-6-[2-(difluoromethyl)-4-nitrophenoxy]-3,4-dimethyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(3R,4S,6S)-5-acetyloxy-6-[2-(difluoromethyl)-4-nitrophenoxy]-3,4-dimethyloxan-2-yl]methyl acetate?
The canonical SMILES for [(3R,4S,6S)-5-acetyloxy-6-[2-(difluoromethyl)-4-nitrophenoxy]-3,4-dimethyloxan-2-yl]methyl acetate is CC(=O)OCC1O[C@@H](Oc2ccc([N+](=O)[O-])cc2C(F)F)C(OC(C)=O)[C@@H](C)[C@H]1C.
What is the InChIKey of [(3R,4S,6S)-5-acetyloxy-6-[2-(difluoromethyl)-4-nitrophenoxy]-3,4-dimethyloxan-2-yl]methyl acetate?
The InChIKey is QKINISSSFQNKOG-ZLCBNBAISA-N. The full InChI is InChI=1S/C19H23F2NO8/c1-9-10(2)17(28-12(4)24)19(30-16(9)8-27-11(3)23)29-15-6-5-13(22(25)26)7-14(15)18(20)21/h5-7,9-10,16-19H,8H2,1-4H3/t9-,10+,16?,17?,19-/m1/s1.
What are the key properties of [(3R,4S,6S)-5-acetyloxy-6-[2-(difluoromethyl)-4-nitrophenoxy]-3,4-dimethyloxan-2-yl]methyl acetate?
[(3R,4S,6S)-5-acetyloxy-6-[2-(difluoromethyl)-4-nitrophenoxy]-3,4-dimethyloxan-2-yl]methyl acetate has a molecular weight of 431.39 g/mol, XLogP of 3.40, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,6S)-5-acetyloxy-6-[2-(difluoromethyl)-4-nitrophenoxy]-3,4-dimethyloxan-2-yl]methyl acetate is sourced from PubChem (CID 161366837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).