methyl (2S,3R,4S,5S)-2-hydroxy-2-methyl-4-(4-methylphenyl)-5-nitrooxane-3-carboxylate

C15H19NO6 — CID 102336746

IUPACmethyl (2S,3R,4S,5S)-2-hydroxy-2-methyl-4-(4-methylphenyl)-5-nitrooxane-3-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](c2ccc(C)cc2)[C@H]([N+](=O)[O-])CO[C@]1(C)O
InChIInChI=1S/C15H19NO6/c1-9-4-6-10(7-5-9)12-11(16(19)20)8-22-15(2,18)13(12)14(17)21-3/h4-7,11-13,18H,8H2,1-3H3/t11-,12+,13+,15+/m1/s1
InChIKeyHANHPSRBFLGGMP-OSFYFWSMSA-N
MW309.32 g/mol
LogP1.25
Rot. Bonds3

About methyl (2S,3R,4S,5S)-2-hydroxy-2-methyl-4-(4-methylphenyl)-5-nitrooxane-3-carboxylate

methyl (2S,3R,4S,5S)-2-hydroxy-2-methyl-4-(4-methylphenyl)-5-nitrooxane-3-carboxylate (PubChem CID 102336746) has the molecular formula C15H19NO6 and a molecular weight of 309.32 g/mol. Its IUPAC name is methyl (2S,3R,4S,5S)-2-hydroxy-2-methyl-4-(4-methylphenyl)-5-nitrooxane-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,4S,5S)-2-hydroxy-2-methyl-4-(4-methylphenyl)-5-nitrooxane-3-carboxylate
PubChem CID102336746
Molecular FormulaC15H19NO6
Molecular Weight309.32 g/mol
Exact Mass309.12
IUPAC Namemethyl (2S,3R,4S,5S)-2-hydroxy-2-methyl-4-(4-methylphenyl)-5-nitrooxane-3-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](c2ccc(C)cc2)[C@H]([N+](=O)[O-])CO[C@]1(C)O
InChIInChI=1S/C15H19NO6/c1-9-4-6-10(7-5-9)12-11(16(19)20)8-22-15(2,18)13(12)14(17)21-3/h4-7,11-13,18H,8H2,1-3H3/t11-,12+,13+,15+/m1/s1
InChIKeyHANHPSRBFLGGMP-OSFYFWSMSA-N
XLogP1.25
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 51.25
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

(3S,4S,4aR,8aS)-4-(4-methoxyphenyl)-3-nitro-2,3,4,4a,5,6,7,8-octahydrochromen-8a-ol
CID 101493454
dimethyl (1S,2S,3S,4R)-4-hydroxy-4-methyl-2-(4-nitrophenyl)-6-oxocyclohexane-1,3-dicarboxylate
CID 42564002
methyl (1S,2R,3R,4S,5R,6R)-3-formyl-2-hydroxy-2-methyl-5-nitro-4,6-diphenylcyclohexane-1-carboxylate
CID 59052775
methyl (2R,3R,4S,5S)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-4-nitropyrrolidine-2-carboxylate
CID 102319428
dimethyl 2-(4-aminophenyl)-4-(4-methylphenyl)cyclobutane-1,3-dicarboxylate
CID 130368600
(2R,4R,5R)-4-(4-chlorophenyl)-2-methyl-5-nitrooxan-2-ol
CID 51041415
[(1S,2R,3S)-5-methylidene-2-(4-methylphenyl)-3-nitrocyclopentyl]-phenylmethanone
CID 162405889
methyl (4R,5S,6R)-6-hydroxy-6-methyl-4-(4-methylphenyl)-3-oxo-2,4,5,7-tetrahydro-1H-indazole-5-carboxylate
CID 1261085
trans-methyl (1R,2R)-2-nitrocyclopropane-1-carboxylate
CID 39870404
methyl (1S,2R,3R,4S,5R,6R)-6-(3-chlorophenyl)-3-formyl-2-hydroxy-2-methyl-5-nitro-4-phenylcyclohexane-1-carboxylate
CID 102486979
methyl 2-methyl-6-(4-nitrophenyl)-4-oxocyclohex-2-ene-1-carboxylate
CID 13237708
methyl (2R,3R,4S,5S)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-5-(4-methylphenyl)-3-phenylpyrrolidine-2-carboxylate
CID 132543775

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,4S,5S)-2-hydroxy-2-methyl-4-(4-methylphenyl)-5-nitrooxane-3-carboxylate?
The IUPAC name of methyl (2S,3R,4S,5S)-2-hydroxy-2-methyl-4-(4-methylphenyl)-5-nitrooxane-3-carboxylate (CID 102336746) is methyl (2S,3R,4S,5S)-2-hydroxy-2-methyl-4-(4-methylphenyl)-5-nitrooxane-3-carboxylate.
What is the SMILES notation for methyl (2S,3R,4S,5S)-2-hydroxy-2-methyl-4-(4-methylphenyl)-5-nitrooxane-3-carboxylate?
The canonical SMILES for methyl (2S,3R,4S,5S)-2-hydroxy-2-methyl-4-(4-methylphenyl)-5-nitrooxane-3-carboxylate is COC(=O)[C@@H]1[C@@H](c2ccc(C)cc2)[C@H]([N+](=O)[O-])CO[C@]1(C)O.
What is the InChIKey of methyl (2S,3R,4S,5S)-2-hydroxy-2-methyl-4-(4-methylphenyl)-5-nitrooxane-3-carboxylate?
The InChIKey is HANHPSRBFLGGMP-OSFYFWSMSA-N. The full InChI is InChI=1S/C15H19NO6/c1-9-4-6-10(7-5-9)12-11(16(19)20)8-22-15(2,18)13(12)14(17)21-3/h4-7,11-13,18H,8H2,1-3H3/t11-,12+,13+,15+/m1/s1.
What are the key properties of methyl (2S,3R,4S,5S)-2-hydroxy-2-methyl-4-(4-methylphenyl)-5-nitrooxane-3-carboxylate?
methyl (2S,3R,4S,5S)-2-hydroxy-2-methyl-4-(4-methylphenyl)-5-nitrooxane-3-carboxylate has a molecular weight of 309.32 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,4S,5S)-2-hydroxy-2-methyl-4-(4-methylphenyl)-5-nitrooxane-3-carboxylate is sourced from PubChem (CID 102336746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).