dimethyl 2-[(2R,3R,6R)-6-(acetyloxymethyl)-2-methoxy-4-nitro-3,6-dihydro-2H-pyran-3-yl]propanedioate

C14H19NO10 — CID 102239491

IUPACdimethyl 2-[(2R,3R,6R)-6-(acetyloxymethyl)-2-methoxy-4-nitro-3,6-dihydro-2H-pyran-3-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H]1C([N+](=O)[O-])=C[C@H](COC(C)=O)O[C@H]1OC
InChIInChI=1S/C14H19NO10/c1-7(16)24-6-8-5-9(15(19)20)10(14(23-4)25-8)11(12(17)21-2)13(18)22-3/h5,8,10-11,14H,6H2,1-4H3/t8-,10+,14-/m1/s1
InChIKeyAXJFUHOEAYOION-IPURGOFSSA-N
MW361.30 g/mol
LogP-0.34
Rot. Bonds7

About dimethyl 2-[(2R,3R,6R)-6-(acetyloxymethyl)-2-methoxy-4-nitro-3,6-dihydro-2H-pyran-3-yl]propanedioate

dimethyl 2-[(2R,3R,6R)-6-(acetyloxymethyl)-2-methoxy-4-nitro-3,6-dihydro-2H-pyran-3-yl]propanedioate (PubChem CID 102239491) has the molecular formula C14H19NO10 and a molecular weight of 361.30 g/mol. Its IUPAC name is dimethyl 2-[(2R,3R,6R)-6-(acetyloxymethyl)-2-methoxy-4-nitro-3,6-dihydro-2H-pyran-3-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(2R,3R,6R)-6-(acetyloxymethyl)-2-methoxy-4-nitro-3,6-dihydro-2H-pyran-3-yl]propanedioate
PubChem CID102239491
Molecular FormulaC14H19NO10
Molecular Weight361.30 g/mol
Exact Mass361.10
IUPAC Namedimethyl 2-[(2R,3R,6R)-6-(acetyloxymethyl)-2-methoxy-4-nitro-3,6-dihydro-2H-pyran-3-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H]1C([N+](=O)[O-])=C[C@H](COC(C)=O)O[C@H]1OC
InChIInChI=1S/C14H19NO10/c1-7(16)24-6-8-5-9(15(19)20)10(14(23-4)25-8)11(12(17)21-2)13(18)22-3/h5,8,10-11,14H,6H2,1-4H3/t8-,10+,14-/m1/s1
InChIKeyAXJFUHOEAYOION-IPURGOFSSA-N
XLogP-0.34
TPSA140.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.30
LogP ≤ 5-0.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,6R)-3-acetyloxy-6-methoxy-4-nitro-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 102239484
dimethyl 2-[(2R,5S)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate
CID 134833645
(4-methoxy-6-oxo-3-oxabicyclo[3.1.0]hexan-2-yl)methyl acetate
CID 176987108
[(2S,5R,6R)-4,5-dihydroxy-6-methoxyoxan-2-yl]methyl acetate
CID 146385304
[(3S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl acetate
CID 70987499
[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl acetate
CID 54180904
[3,4-diacetyloxy-5-hydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate
CID 4138276
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-methoxyoxan-2-yl]methyl acetate
CID 11045418
[(2R,3R,4R,5R)-5-(acetyloxymethyl)-3,4-dimethoxyoxolan-2-yl]methyl acetate
CID 67276829
[(2S,5R)-3,4-diacetyloxy-5-methoxyoxolan-2-yl]methyl acetate
CID 129207028
methyl (2S)-2-[(4-nitrophenyl)methyl]-3-oxobutanoate
CID 129386294
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate
CID 13298512

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(2R,3R,6R)-6-(acetyloxymethyl)-2-methoxy-4-nitro-3,6-dihydro-2H-pyran-3-yl]propanedioate?
The IUPAC name of dimethyl 2-[(2R,3R,6R)-6-(acetyloxymethyl)-2-methoxy-4-nitro-3,6-dihydro-2H-pyran-3-yl]propanedioate (CID 102239491) is dimethyl 2-[(2R,3R,6R)-6-(acetyloxymethyl)-2-methoxy-4-nitro-3,6-dihydro-2H-pyran-3-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[(2R,3R,6R)-6-(acetyloxymethyl)-2-methoxy-4-nitro-3,6-dihydro-2H-pyran-3-yl]propanedioate?
The canonical SMILES for dimethyl 2-[(2R,3R,6R)-6-(acetyloxymethyl)-2-methoxy-4-nitro-3,6-dihydro-2H-pyran-3-yl]propanedioate is COC(=O)C(C(=O)OC)[C@@H]1C([N+](=O)[O-])=C[C@H](COC(C)=O)O[C@H]1OC.
What is the InChIKey of dimethyl 2-[(2R,3R,6R)-6-(acetyloxymethyl)-2-methoxy-4-nitro-3,6-dihydro-2H-pyran-3-yl]propanedioate?
The InChIKey is AXJFUHOEAYOION-IPURGOFSSA-N. The full InChI is InChI=1S/C14H19NO10/c1-7(16)24-6-8-5-9(15(19)20)10(14(23-4)25-8)11(12(17)21-2)13(18)22-3/h5,8,10-11,14H,6H2,1-4H3/t8-,10+,14-/m1/s1.
What are the key properties of dimethyl 2-[(2R,3R,6R)-6-(acetyloxymethyl)-2-methoxy-4-nitro-3,6-dihydro-2H-pyran-3-yl]propanedioate?
dimethyl 2-[(2R,3R,6R)-6-(acetyloxymethyl)-2-methoxy-4-nitro-3,6-dihydro-2H-pyran-3-yl]propanedioate has a molecular weight of 361.30 g/mol, XLogP of -0.34, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2R,3R,6R)-6-(acetyloxymethyl)-2-methoxy-4-nitro-3,6-dihydro-2H-pyran-3-yl]propanedioate is sourced from PubChem (CID 102239491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).