[(5S)-5-(2-methoxy-2-oxoethyl)-1,4-dioxan-2-yl]methyl 4-nitrobenzoate

C15H17NO8 — CID 163240154

IUPAC[(5S)-5-(2-methoxy-2-oxoethyl)-1,4-dioxan-2-yl]methyl 4-nitrobenzoate
SMILESCOC(=O)C[C@H]1COC(COC(=O)c2ccc([N+](=O)[O-])cc2)CO1
InChIInChI=1S/C15H17NO8/c1-21-14(17)6-12-7-23-13(8-22-12)9-24-15(18)10-2-4-11(5-3-10)16(19)20/h2-5,12-13H,6-9H2,1H3/t12-,13?/m0/s1
InChIKeyRUEICTCYPMHHQZ-UEWDXFNNSA-N
MW339.30 g/mol
LogP1.10
Rot. Bonds6

About [(5S)-5-(2-methoxy-2-oxoethyl)-1,4-dioxan-2-yl]methyl 4-nitrobenzoate

[(5S)-5-(2-methoxy-2-oxoethyl)-1,4-dioxan-2-yl]methyl 4-nitrobenzoate (PubChem CID 163240154) has the molecular formula C15H17NO8 and a molecular weight of 339.30 g/mol. Its IUPAC name is [(5S)-5-(2-methoxy-2-oxoethyl)-1,4-dioxan-2-yl]methyl 4-nitrobenzoate.

Molecular Properties

Compound Name[(5S)-5-(2-methoxy-2-oxoethyl)-1,4-dioxan-2-yl]methyl 4-nitrobenzoate
PubChem CID163240154
Molecular FormulaC15H17NO8
Molecular Weight339.30 g/mol
Exact Mass339.10
IUPAC Name[(5S)-5-(2-methoxy-2-oxoethyl)-1,4-dioxan-2-yl]methyl 4-nitrobenzoate
SMILESCOC(=O)C[C@H]1COC(COC(=O)c2ccc([N+](=O)[O-])cc2)CO1
InChIInChI=1S/C15H17NO8/c1-21-14(17)6-12-7-23-13(8-22-12)9-24-15(18)10-2-4-11(5-3-10)16(19)20/h2-5,12-13H,6-9H2,1H3/t12-,13?/m0/s1
InChIKeyRUEICTCYPMHHQZ-UEWDXFNNSA-N
XLogP1.10
TPSA114.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.30
LogP ≤ 51.10
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

[(2R)-oxolan-2-yl]methyl 4-nitrobenzoate
CID 36688887
[(2R)-morpholin-2-yl]methyl 4-nitrobenzoate
CID 66663133
bis(oxiran-2-ylmethyl) 2-nitrobenzene-1,4-dicarboxylate
CID 87281888
[(2R,5S)-5-(benzoyloxymethyl)-1,4-dioxan-2-yl]methyl benzoate
CID 1040756
cyclopent-3-en-1-ylmethyl 4-nitrobenzoate
CID 67395687
[(2R,3R,4S)-3,4-bis[(4-nitrobenzoyl)oxy]oxolan-2-yl]methyl 4-nitrobenzoate
CID 54123853
[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-nitrobenzoate
CID 139248789
1-O-(cyclopropylmethyl) 4-O-(oxiran-2-ylmethyl) benzene-1,4-dicarboxylate
CID 165037317
oxiran-2-ylmethyl 4-[4-(oxiran-2-ylmethoxycarbonyl)phenoxy]benzoate
CID 56615855
[(2S,3S)-3-propyloxiran-2-yl]methyl 4-nitrobenzoate
CID 132582425
[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-nitrobenzoate
CID 2815773
(6-methyl-2-oxo-3-propan-2-ylcyclohexyl)methyl 4-nitrobenzoate
CID 2750478

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-(2-methoxy-2-oxoethyl)-1,4-dioxan-2-yl]methyl 4-nitrobenzoate?
The IUPAC name of [(5S)-5-(2-methoxy-2-oxoethyl)-1,4-dioxan-2-yl]methyl 4-nitrobenzoate (CID 163240154) is [(5S)-5-(2-methoxy-2-oxoethyl)-1,4-dioxan-2-yl]methyl 4-nitrobenzoate.
What is the SMILES notation for [(5S)-5-(2-methoxy-2-oxoethyl)-1,4-dioxan-2-yl]methyl 4-nitrobenzoate?
The canonical SMILES for [(5S)-5-(2-methoxy-2-oxoethyl)-1,4-dioxan-2-yl]methyl 4-nitrobenzoate is COC(=O)C[C@H]1COC(COC(=O)c2ccc([N+](=O)[O-])cc2)CO1.
What is the InChIKey of [(5S)-5-(2-methoxy-2-oxoethyl)-1,4-dioxan-2-yl]methyl 4-nitrobenzoate?
The InChIKey is RUEICTCYPMHHQZ-UEWDXFNNSA-N. The full InChI is InChI=1S/C15H17NO8/c1-21-14(17)6-12-7-23-13(8-22-12)9-24-15(18)10-2-4-11(5-3-10)16(19)20/h2-5,12-13H,6-9H2,1H3/t12-,13?/m0/s1.
What are the key properties of [(5S)-5-(2-methoxy-2-oxoethyl)-1,4-dioxan-2-yl]methyl 4-nitrobenzoate?
[(5S)-5-(2-methoxy-2-oxoethyl)-1,4-dioxan-2-yl]methyl 4-nitrobenzoate has a molecular weight of 339.30 g/mol, XLogP of 1.10, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-(2-methoxy-2-oxoethyl)-1,4-dioxan-2-yl]methyl 4-nitrobenzoate is sourced from PubChem (CID 163240154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).