[(2R,3S,6R)-3-acetyloxy-6-methoxy-4-nitro-3,6-dihydro-2H-pyran-2-yl]methyl acetate

C11H15NO8 — CID 102239484

IUPAC[(2R,3S,6R)-3-acetyloxy-6-methoxy-4-nitro-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCO[C@H]1C=C([N+](=O)[O-])[C@H](OC(C)=O)[C@@H](COC(C)=O)O1
InChIInChI=1S/C11H15NO8/c1-6(13)18-5-9-11(19-7(2)14)8(12(15)16)4-10(17-3)20-9/h4,9-11H,5H2,1-3H3/t9-,10-,11+/m1/s1
InChIKeyZIOONIBXXRXEGX-MXWKQRLJSA-N
MW289.24 g/mol
LogP0.01
Rot. Bonds5

About [(2R,3S,6R)-3-acetyloxy-6-methoxy-4-nitro-3,6-dihydro-2H-pyran-2-yl]methyl acetate

[(2R,3S,6R)-3-acetyloxy-6-methoxy-4-nitro-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 102239484) has the molecular formula C11H15NO8 and a molecular weight of 289.24 g/mol. Its IUPAC name is [(2R,3S,6R)-3-acetyloxy-6-methoxy-4-nitro-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,6R)-3-acetyloxy-6-methoxy-4-nitro-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID102239484
Molecular FormulaC11H15NO8
Molecular Weight289.24 g/mol
Exact Mass289.08
IUPAC Name[(2R,3S,6R)-3-acetyloxy-6-methoxy-4-nitro-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCO[C@H]1C=C([N+](=O)[O-])[C@H](OC(C)=O)[C@@H](COC(C)=O)O1
InChIInChI=1S/C11H15NO8/c1-6(13)18-5-9-11(19-7(2)14)8(12(15)16)4-10(17-3)20-9/h4,9-11H,5H2,1-3H3/t9-,10-,11+/m1/s1
InChIKeyZIOONIBXXRXEGX-MXWKQRLJSA-N
XLogP0.01
TPSA114.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.24
LogP ≤ 50.01
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'}

Analyze [(2R,3S,6R)-3-acetyloxy-6-methoxy-4-nitro-3,6-dihydro-2H-pyran-2-yl]methyl acetate with MolForge

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Related Compounds

CID 101287930
CID 101287930
dimethyl 2-[(2R,3R,6R)-6-(acetyloxymethyl)-2-methoxy-4-nitro-3,6-dihydro-2H-pyran-3-yl]propanedioate
CID 102239491
[(2R,3S,6S)-3-acetyloxy-6-[(4-nitrophenyl)methoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 132602573
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate
CID 13298512
[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(nitromethyl)oxan-2-yl]methyl acetate
CID 14631037
(3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 18534199
[(2R,3R,6R)-3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 70004935
[(2R,3S)-3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10880231
[(3R,6R)-6-acetyloxy-3,4,5-trimethoxyoxan-2-yl]methyl acetate
CID 6427397
(3,4-diacetyloxy-5-iodo-3,4-dihydro-2H-pyran-2-yl)methyl acetate
CID 146163214
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-(2-nitroanilino)oxan-2-yl]methyl acetate
CID 42044612
[3,4-diacetyloxy-5-hydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate
CID 4138276

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6R)-3-acetyloxy-6-methoxy-4-nitro-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,6R)-3-acetyloxy-6-methoxy-4-nitro-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 102239484) is [(2R,3S,6R)-3-acetyloxy-6-methoxy-4-nitro-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,6R)-3-acetyloxy-6-methoxy-4-nitro-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,6R)-3-acetyloxy-6-methoxy-4-nitro-3,6-dihydro-2H-pyran-2-yl]methyl acetate is CO[C@H]1C=C([N+](=O)[O-])[C@H](OC(C)=O)[C@@H](COC(C)=O)O1.
What is the InChIKey of [(2R,3S,6R)-3-acetyloxy-6-methoxy-4-nitro-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is ZIOONIBXXRXEGX-MXWKQRLJSA-N. The full InChI is InChI=1S/C11H15NO8/c1-6(13)18-5-9-11(19-7(2)14)8(12(15)16)4-10(17-3)20-9/h4,9-11H,5H2,1-3H3/t9-,10-,11+/m1/s1.
What are the key properties of [(2R,3S,6R)-3-acetyloxy-6-methoxy-4-nitro-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[(2R,3S,6R)-3-acetyloxy-6-methoxy-4-nitro-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 289.24 g/mol, XLogP of 0.01, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,6R)-3-acetyloxy-6-methoxy-4-nitro-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 102239484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).