methyl (2S,4S)-2-butoxy-6-methyl-4-(4-nitrophenyl)-3,4-dihydro-2H-pyran-5-carboxylate

C18H23NO6 — CID 53391772

IUPACmethyl (2S,4S)-2-butoxy-6-methyl-4-(4-nitrophenyl)-3,4-dihydro-2H-pyran-5-carboxylate
SMILESCCCCO[C@@H]1C[C@@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)OC)=C(C)O1
InChIInChI=1S/C18H23NO6/c1-4-5-10-24-16-11-15(17(12(2)25-16)18(20)23-3)13-6-8-14(9-7-13)19(21)22/h6-9,15-16H,4-5,10-11H2,1-3H3/t15-,16-/m0/s1
InChIKeyNZJIJXBABJKKPH-HOTGVXAUSA-N
MW349.38 g/mol
LogP3.69
Rot. Bonds7

About methyl (2S,4S)-2-butoxy-6-methyl-4-(4-nitrophenyl)-3,4-dihydro-2H-pyran-5-carboxylate

methyl (2S,4S)-2-butoxy-6-methyl-4-(4-nitrophenyl)-3,4-dihydro-2H-pyran-5-carboxylate (PubChem CID 53391772) has the molecular formula C18H23NO6 and a molecular weight of 349.38 g/mol. Its IUPAC name is methyl (2S,4S)-2-butoxy-6-methyl-4-(4-nitrophenyl)-3,4-dihydro-2H-pyran-5-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-2-butoxy-6-methyl-4-(4-nitrophenyl)-3,4-dihydro-2H-pyran-5-carboxylate
PubChem CID53391772
Molecular FormulaC18H23NO6
Molecular Weight349.38 g/mol
Exact Mass349.15
IUPAC Namemethyl (2S,4S)-2-butoxy-6-methyl-4-(4-nitrophenyl)-3,4-dihydro-2H-pyran-5-carboxylate
SMILESCCCCO[C@@H]1C[C@@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)OC)=C(C)O1
InChIInChI=1S/C18H23NO6/c1-4-5-10-24-16-11-15(17(12(2)25-16)18(20)23-3)13-6-8-14(9-7-13)19(21)22/h6-9,15-16H,4-5,10-11H2,1-3H3/t15-,16-/m0/s1
InChIKeyNZJIJXBABJKKPH-HOTGVXAUSA-N
XLogP3.69
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-dimethoxyphosphoryl-2-ethoxy-6-methyl-4-(4-nitrophenyl)-3,4-dihydro-2H-pyran
CID 85180320
2-O-ethyl 3-O,4-O-dimethyl (2S,5S)-5-(4-nitrophenyl)-2,5-dihydrofuran-2,3,4-tricarboxylate
CID 10738472
methyl (4R)-4-(4-nitrophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7994370
butyl 3-(4-nitrobenzoyl)oxy-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 170431357
[(2R,3S,4R)-4-butoxy-2-(trityloxymethyl)oxolan-3-yl] 4-nitrobenzoate
CID 130378412
[(3S,4aS,5R,8S,8aR)-5-butoxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl] 4-nitrobenzoate
CID 126590873
methyl (4R)-6-ethyl-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8652594
dimethyl 4-(4-nitrophenyl)-1-propyl-4H-pyridine-3,5-dicarboxylate
CID 1313651
methyl (3S,4aR)-3-(4-nitrophenyl)-4,4a-dihydro-3H-pyrido[2,1-b][1,3]benzoxazole-2-carboxylate
CID 139093669
butyl N-(4-nitrophenyl)carbamate
CID 522878
(2S,4S)-2-ethoxy-4-(4-nitrophenyl)-3,4-dihydro-2H-pyrano[3,2-c]chromen-5-one
CID 102090932
methyl (4R)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydropyran-5-carboxylate
CID 71734741

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-2-butoxy-6-methyl-4-(4-nitrophenyl)-3,4-dihydro-2H-pyran-5-carboxylate?
The IUPAC name of methyl (2S,4S)-2-butoxy-6-methyl-4-(4-nitrophenyl)-3,4-dihydro-2H-pyran-5-carboxylate (CID 53391772) is methyl (2S,4S)-2-butoxy-6-methyl-4-(4-nitrophenyl)-3,4-dihydro-2H-pyran-5-carboxylate.
What is the SMILES notation for methyl (2S,4S)-2-butoxy-6-methyl-4-(4-nitrophenyl)-3,4-dihydro-2H-pyran-5-carboxylate?
The canonical SMILES for methyl (2S,4S)-2-butoxy-6-methyl-4-(4-nitrophenyl)-3,4-dihydro-2H-pyran-5-carboxylate is CCCCO[C@@H]1C[C@@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)OC)=C(C)O1.
What is the InChIKey of methyl (2S,4S)-2-butoxy-6-methyl-4-(4-nitrophenyl)-3,4-dihydro-2H-pyran-5-carboxylate?
The InChIKey is NZJIJXBABJKKPH-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H23NO6/c1-4-5-10-24-16-11-15(17(12(2)25-16)18(20)23-3)13-6-8-14(9-7-13)19(21)22/h6-9,15-16H,4-5,10-11H2,1-3H3/t15-,16-/m0/s1.
What are the key properties of methyl (2S,4S)-2-butoxy-6-methyl-4-(4-nitrophenyl)-3,4-dihydro-2H-pyran-5-carboxylate?
methyl (2S,4S)-2-butoxy-6-methyl-4-(4-nitrophenyl)-3,4-dihydro-2H-pyran-5-carboxylate has a molecular weight of 349.38 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-2-butoxy-6-methyl-4-(4-nitrophenyl)-3,4-dihydro-2H-pyran-5-carboxylate is sourced from PubChem (CID 53391772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).