[(5S,7aR)-5-(3-nitrophenyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol

C12H14N2O5 — CID 15468006

IUPAC[(5S,7aR)-5-(3-nitrophenyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol
SMILESO=[N+]([O-])c1cccc([C@@H]2OC[C@@]3(CO)COCN23)c1
InChIInChI=1S/C12H14N2O5/c15-5-12-6-18-8-13(12)11(19-7-12)9-2-1-3-10(4-9)14(16)17/h1-4,11,15H,5-8H2/t11-,12+/m0/s1
InChIKeyTWMRIJAQLGAGDL-NWDGAFQWSA-N
MW266.25 g/mol
LogP0.64
Rot. Bonds3

About [(5S,7aR)-5-(3-nitrophenyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol

[(5S,7aR)-5-(3-nitrophenyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol (PubChem CID 15468006) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is [(5S,7aR)-5-(3-nitrophenyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol.

Molecular Properties

Compound Name[(5S,7aR)-5-(3-nitrophenyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol
PubChem CID15468006
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name[(5S,7aR)-5-(3-nitrophenyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol
SMILESO=[N+]([O-])c1cccc([C@@H]2OC[C@@]3(CO)COCN23)c1
InChIInChI=1S/C12H14N2O5/c15-5-12-6-18-8-13(12)11(19-7-12)9-2-1-3-10(4-9)14(16)17/h1-4,11,15H,5-8H2/t11-,12+/m0/s1
InChIKeyTWMRIJAQLGAGDL-NWDGAFQWSA-N
XLogP0.64
TPSA85.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 50.64
H-Bond Donors ≤ 51
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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Related Compounds

[(3R,7aS)-3-(4-nitrophenyl)spiro[3,7-dihydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazole-5,1'-cyclopentane]-7a-yl]methanol
CID 101051002
2-(3-nitrophenyl)oxolane-3-carboxylic acid
CID 79368403
2-(3-nitrophenyl)oxolan-3-amine
CID 79365956
(4R,5R)-5-bromo-4-(3-nitrophenyl)-1,3-dioxane
CID 10803249
2-(3-nitrophenyl)-1,3-dioxole
CID 141349380
[1-(3-nitrophenyl)cyclopropyl]methanol
CID 131010152
1-[(1R,2S)-2-methyl-2-phenylcyclopropyl]-3-nitrobenzene
CID 134969429
3-(3-nitrophenyl)-(1,2-15N2)3H-diazirine
CID 164713943
[3-[[[(3-nitrophenyl)-phenylmethyl]amino]methyl]oxetan-3-yl]methanol
CID 110011234
(3-nitrophenyl)cycloheptane
CID 142001294
methyl 5-methyl-3-(3-nitrophenyl)-2-phenyl-1,2-oxazolidine-5-carboxylate
CID 17384172
[(2R,4R)-4-(3-nitrophenyl)oxolan-2-yl]methanamine
CID 125455119

Frequently Asked Questions

What is the IUPAC name of [(5S,7aR)-5-(3-nitrophenyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol?
The IUPAC name of [(5S,7aR)-5-(3-nitrophenyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol (CID 15468006) is [(5S,7aR)-5-(3-nitrophenyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol.
What is the SMILES notation for [(5S,7aR)-5-(3-nitrophenyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol?
The canonical SMILES for [(5S,7aR)-5-(3-nitrophenyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol is O=[N+]([O-])c1cccc([C@@H]2OC[C@@]3(CO)COCN23)c1.
What is the InChIKey of [(5S,7aR)-5-(3-nitrophenyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol?
The InChIKey is TWMRIJAQLGAGDL-NWDGAFQWSA-N. The full InChI is InChI=1S/C12H14N2O5/c15-5-12-6-18-8-13(12)11(19-7-12)9-2-1-3-10(4-9)14(16)17/h1-4,11,15H,5-8H2/t11-,12+/m0/s1.
What are the key properties of [(5S,7aR)-5-(3-nitrophenyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol?
[(5S,7aR)-5-(3-nitrophenyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol has a molecular weight of 266.25 g/mol, XLogP of 0.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,7aR)-5-(3-nitrophenyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol is sourced from PubChem (CID 15468006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).