[(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

C16H20N2O5 — CID 101051002

IUPAC[(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
SMILESO=[N+]([O-])c1ccc([C@H]2OC[C@@]3(CO)COC4(CCCC4)N23)cc1
InChIInChI=1S/C16H20N2O5/c19-9-15-10-22-14(12-3-5-13(6-4-12)18(20)21)17(15)16(23-11-15)7-1-2-8-16/h3-6,14,19H,1-2,7-11H2/t14-,15+/m1/s1
InChIKeyHGMRCOLFJSUOJI-CABCVRRESA-N
MW320.34 g/mol
LogP1.96
Rot. Bonds3

About [(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

[(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 (PubChem CID 101051002) has the molecular formula C16H20N2O5 and a molecular weight of 320.34 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID101051002
Molecular FormulaC16H20N2O5
Molecular Weight320.34 g/mol
Exact Mass320.14
IUPAC Name[(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
SMILESO=[N+]([O-])c1ccc([C@H]2OC[C@@]3(CO)COC4(CCCC4)N23)cc1
InChIInChI=1S/C16H20N2O5/c19-9-15-10-22-14(12-3-5-13(6-4-12)18(20)21)17(15)16(23-11-15)7-1-2-8-16/h3-6,14,19H,1-2,7-11H2/t14-,15+/m1/s1
InChIKeyHGMRCOLFJSUOJI-CABCVRRESA-N
XLogP1.96
TPSA85.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 51.96
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

1-[(2S)-2-(4-nitrophenyl)-1,3-oxazolidin-3-yl]ethanone
CID 743174
[(2R,4R)-4-methyl-2-(4-nitrophenyl)-1,3-oxazolidin-4-yl]methanol
CID 102046369
3,5,5-trimethyl-2-(4-nitrophenyl)-1,3-oxazinane
CID 23278525
[(5S,7aR)-5-(3-nitrophenyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol
CID 15468006
[3,5-bis(4-nitrophenyl)-3,5,7,7a-tetrahydro-1H-[1,3]oxazolo[3,4-c][1,3]oxazol-7-yl]methanol
CID 20849827
2,2-diethyl-3-(4-nitrophenyl)cyclobutan-1-one
CID 81416538
3-(4-nitrophenyl)spiro[3.3]heptane
CID 175862298
(10S,14R)-10,14-bis(4-nitrophenyl)-7,16-dioxadispiro[5.2.59.26]hexadecane-8,12,15-trione
CID 11156448
[1-(4-nitroanilino)cyclopentyl]methanol
CID 59683301
2-(4-nitrophenyl)-1,3-dioxepane
CID 12562261
[1-(4-nitroanilino)cyclohexyl]methanol
CID 62520982
1-nitro-4-[(1R,2R)-2-phenylcyclopropyl]benzene
CID 15891688

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is O=[N+]([O-])c1ccc([C@H]2OC[C@@]3(CO)COC4(CCCC4)N23)cc1.
What is the InChIKey of [(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?
The InChIKey is HGMRCOLFJSUOJI-CABCVRRESA-N. The full InChI is InChI=1S/C16H20N2O5/c19-9-15-10-22-14(12-3-5-13(6-4-12)18(20)21)17(15)16(23-11-15)7-1-2-8-16/h3-6,14,19H,1-2,7-11H2/t14-,15+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 320.34 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 101051002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).