tert-butyl 2-[(1R,4R,5S,6S)-6-(4-hydroxyphenyl)-5-nitro-3,7-dioxo-2-oxabicyclo[2.2.2]octan-1-yl]acetate

C19H21NO8 — CID 54579184

IUPACtert-butyl 2-[(1R,4R,5S,6S)-6-(4-hydroxyphenyl)-5-nitro-3,7-dioxo-2-oxabicyclo[2.2.2]octan-1-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@]12OC(=O)[C@H](CC1=O)[C@@H]([N+](=O)[O-])[C@@H]2c1ccc(O)cc1
InChIInChI=1S/C19H21NO8/c1-18(2,3)27-14(23)9-19-13(22)8-12(17(24)28-19)16(20(25)26)15(19)10-4-6-11(21)7-5-10/h4-7,12,15-16,21H,8-9H2,1-3H3/t12-,15+,16-,19+/m1/s1
InChIKeyAOQCFEPVNRHGDV-XIEZEKGWSA-N
MW391.38 g/mol
LogP1.74
Rot. Bonds4

About tert-butyl 2-[(1R,4R,5S,6S)-6-(4-hydroxyphenyl)-5-nitro-3,7-dioxo-2-oxabicyclo[2.2.2]octan-1-yl]acetate

tert-butyl 2-[(1R,4R,5S,6S)-6-(4-hydroxyphenyl)-5-nitro-3,7-dioxo-2-oxabicyclo[2.2.2]octan-1-yl]acetate (PubChem CID 54579184) has the molecular formula C19H21NO8 and a molecular weight of 391.38 g/mol. Its IUPAC name is tert-butyl 2-[(1R,4R,5S,6S)-6-(4-hydroxyphenyl)-5-nitro-3,7-dioxo-2-oxabicyclo[2.2.2]octan-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(1R,4R,5S,6S)-6-(4-hydroxyphenyl)-5-nitro-3,7-dioxo-2-oxabicyclo[2.2.2]octan-1-yl]acetate
PubChem CID54579184
Molecular FormulaC19H21NO8
Molecular Weight391.38 g/mol
Exact Mass391.13
IUPAC Nametert-butyl 2-[(1R,4R,5S,6S)-6-(4-hydroxyphenyl)-5-nitro-3,7-dioxo-2-oxabicyclo[2.2.2]octan-1-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@]12OC(=O)[C@H](CC1=O)[C@@H]([N+](=O)[O-])[C@@H]2c1ccc(O)cc1
InChIInChI=1S/C19H21NO8/c1-18(2,3)27-14(23)9-19-13(22)8-12(17(24)28-19)16(20(25)26)15(19)10-4-6-11(21)7-5-10/h4-7,12,15-16,21H,8-9H2,1-3H3/t12-,15+,16-,19+/m1/s1
InChIKeyAOQCFEPVNRHGDV-XIEZEKGWSA-N
XLogP1.74
TPSA133.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 51.74
H-Bond Donors ≤ 51
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

tert-butyl 2-[(1R,4S,5R)-5-acetyl-3,7-dioxo-2-oxabicyclo[2.2.2]octan-1-yl]acetate
CID 45278254
tert-butyl 2-[(1S,5R,6R)-4-methyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetate
CID 140554288
tert-butyl (1S,2R,3S,4S,6S)-6-hydroxy-2-(4-methoxyphenyl)-3-nitro-2'-oxo-4-phenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate
CID 71659156
tert-butyl 2-(2-oxo-3,3a,4,5,6,7-hexahydro-1,3-benzoxazol-7a-yl)acetate
CID 24761730
tert-butyl 2-[(1R,2R,3R)-3-hydroxy-2-nitrocyclohexyl]acetate
CID 11345962
tert-butyl 3-(4-hydroxy-2-nitrophenyl)propanoate
CID 546506
tert-butyl (1R,2R,3R,4S,6R)-2-(4-cyanophenyl)-6-hydroxy-3-nitro-2'-oxo-4-phenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate
CID 71659677
tert-butyl (4S)-4-(4-hydroxyphenyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 130408299
tert-butyl 2-[[(2R,4S,5R)-4-ethenyl-2-(4-methoxyphenyl)-1,3-dioxan-5-yl]oxy]acetate
CID 11428059
tert-butyl (1R,2R,3R,4R,6R)-6-hydroxy-4-methyl-3-nitro-2'-oxo-2-phenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate
CID 71659953
(4-hydroxyphenyl) 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 90910009
(3R,4S,5R)-3-(1,3-benzodioxol-5-yl)-5-(4-methoxyphenyl)-2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-4-nitrocyclohexan-1-one
CID 53252697

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1R,4R,5S,6S)-6-(4-hydroxyphenyl)-5-nitro-3,7-dioxo-2-oxabicyclo[2.2.2]octan-1-yl]acetate?
The IUPAC name of tert-butyl 2-[(1R,4R,5S,6S)-6-(4-hydroxyphenyl)-5-nitro-3,7-dioxo-2-oxabicyclo[2.2.2]octan-1-yl]acetate (CID 54579184) is tert-butyl 2-[(1R,4R,5S,6S)-6-(4-hydroxyphenyl)-5-nitro-3,7-dioxo-2-oxabicyclo[2.2.2]octan-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(1R,4R,5S,6S)-6-(4-hydroxyphenyl)-5-nitro-3,7-dioxo-2-oxabicyclo[2.2.2]octan-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[(1R,4R,5S,6S)-6-(4-hydroxyphenyl)-5-nitro-3,7-dioxo-2-oxabicyclo[2.2.2]octan-1-yl]acetate is CC(C)(C)OC(=O)C[C@]12OC(=O)[C@H](CC1=O)[C@@H]([N+](=O)[O-])[C@@H]2c1ccc(O)cc1.
What is the InChIKey of tert-butyl 2-[(1R,4R,5S,6S)-6-(4-hydroxyphenyl)-5-nitro-3,7-dioxo-2-oxabicyclo[2.2.2]octan-1-yl]acetate?
The InChIKey is AOQCFEPVNRHGDV-XIEZEKGWSA-N. The full InChI is InChI=1S/C19H21NO8/c1-18(2,3)27-14(23)9-19-13(22)8-12(17(24)28-19)16(20(25)26)15(19)10-4-6-11(21)7-5-10/h4-7,12,15-16,21H,8-9H2,1-3H3/t12-,15+,16-,19+/m1/s1.
What are the key properties of tert-butyl 2-[(1R,4R,5S,6S)-6-(4-hydroxyphenyl)-5-nitro-3,7-dioxo-2-oxabicyclo[2.2.2]octan-1-yl]acetate?
tert-butyl 2-[(1R,4R,5S,6S)-6-(4-hydroxyphenyl)-5-nitro-3,7-dioxo-2-oxabicyclo[2.2.2]octan-1-yl]acetate has a molecular weight of 391.38 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(1R,4R,5S,6S)-6-(4-hydroxyphenyl)-5-nitro-3,7-dioxo-2-oxabicyclo[2.2.2]octan-1-yl]acetate is sourced from PubChem (CID 54579184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).