[(2S,3R)-2-ethoxy-6-methyl-5-nitro-3,4-dihydro-2H-pyran-3-yl] acetate

C10H15NO6 — CID 56850774

IUPAC[(2S,3R)-2-ethoxy-6-methyl-5-nitro-3,4-dihydro-2H-pyran-3-yl] acetate
SMILESCCO[C@H]1OC(C)=C([N+](=O)[O-])C[C@H]1OC(C)=O
InChIInChI=1S/C10H15NO6/c1-4-15-10-9(17-7(3)12)5-8(11(13)14)6(2)16-10/h9-10H,4-5H2,1-3H3/t9-,10+/m1/s1
InChIKeyBLTNIHNJOBEOOT-ZJUUUORDSA-N
MW245.23 g/mol
LogP1.21
Rot. Bonds4

About [(2S,3R)-2-ethoxy-6-methyl-5-nitro-3,4-dihydro-2H-pyran-3-yl] acetate

[(2S,3R)-2-ethoxy-6-methyl-5-nitro-3,4-dihydro-2H-pyran-3-yl] acetate (PubChem CID 56850774) has the molecular formula C10H15NO6 and a molecular weight of 245.23 g/mol. Its IUPAC name is [(2S,3R)-2-ethoxy-6-methyl-5-nitro-3,4-dihydro-2H-pyran-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R)-2-ethoxy-6-methyl-5-nitro-3,4-dihydro-2H-pyran-3-yl] acetate
PubChem CID56850774
Molecular FormulaC10H15NO6
Molecular Weight245.23 g/mol
Exact Mass245.09
IUPAC Name[(2S,3R)-2-ethoxy-6-methyl-5-nitro-3,4-dihydro-2H-pyran-3-yl] acetate
SMILESCCO[C@H]1OC(C)=C([N+](=O)[O-])C[C@H]1OC(C)=O
InChIInChI=1S/C10H15NO6/c1-4-15-10-9(17-7(3)12)5-8(11(13)14)6(2)16-10/h9-10H,4-5H2,1-3H3/t9-,10+/m1/s1
InChIKeyBLTNIHNJOBEOOT-ZJUUUORDSA-N
XLogP1.21
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-ethoxy-6-methyl-5-nitro-3,4-dihydro-2H-pyran-3-yl] acetate?
The IUPAC name of [(2S,3R)-2-ethoxy-6-methyl-5-nitro-3,4-dihydro-2H-pyran-3-yl] acetate (CID 56850774) is [(2S,3R)-2-ethoxy-6-methyl-5-nitro-3,4-dihydro-2H-pyran-3-yl] acetate.
What is the SMILES notation for [(2S,3R)-2-ethoxy-6-methyl-5-nitro-3,4-dihydro-2H-pyran-3-yl] acetate?
The canonical SMILES for [(2S,3R)-2-ethoxy-6-methyl-5-nitro-3,4-dihydro-2H-pyran-3-yl] acetate is CCO[C@H]1OC(C)=C([N+](=O)[O-])C[C@H]1OC(C)=O.
What is the InChIKey of [(2S,3R)-2-ethoxy-6-methyl-5-nitro-3,4-dihydro-2H-pyran-3-yl] acetate?
The InChIKey is BLTNIHNJOBEOOT-ZJUUUORDSA-N. The full InChI is InChI=1S/C10H15NO6/c1-4-15-10-9(17-7(3)12)5-8(11(13)14)6(2)16-10/h9-10H,4-5H2,1-3H3/t9-,10+/m1/s1.
What are the key properties of [(2S,3R)-2-ethoxy-6-methyl-5-nitro-3,4-dihydro-2H-pyran-3-yl] acetate?
[(2S,3R)-2-ethoxy-6-methyl-5-nitro-3,4-dihydro-2H-pyran-3-yl] acetate has a molecular weight of 245.23 g/mol, XLogP of 1.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-ethoxy-6-methyl-5-nitro-3,4-dihydro-2H-pyran-3-yl] acetate is sourced from PubChem (CID 56850774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).