(1R,2S,3R,4R,5R)-5-ethyl-3-(4-methoxyphenyl)-2,4-dinitrocyclohexan-1-ol

C15H20N2O6 — CID 101456272

IUPAC(1R,2S,3R,4R,5R)-5-ethyl-3-(4-methoxyphenyl)-2,4-dinitrocyclohexan-1-ol
SMILESCC[C@@H]1C[C@@H](O)[C@@H]([N+](=O)[O-])[C@H](c2ccc(OC)cc2)[C@@H]1[N+](=O)[O-]
InChIInChI=1S/C15H20N2O6/c1-3-9-8-12(18)15(17(21)22)13(14(9)16(19)20)10-4-6-11(23-2)7-5-10/h4-7,9,12-15,18H,3,8H2,1-2H3/t9-,12-,13-,14-,15-/m1/s1
InChIKeyJGXZIPMYMKWDNC-WMESBKTJSA-N
MW324.33 g/mol
LogP1.86
Rot. Bonds5

About (1R,2S,3R,4R,5R)-5-ethyl-3-(4-methoxyphenyl)-2,4-dinitrocyclohexan-1-ol

(1R,2S,3R,4R,5R)-5-ethyl-3-(4-methoxyphenyl)-2,4-dinitrocyclohexan-1-ol (PubChem CID 101456272) has the molecular formula C15H20N2O6 and a molecular weight of 324.33 g/mol. Its IUPAC name is (1R,2S,3R,4R,5R)-5-ethyl-3-(4-methoxyphenyl)-2,4-dinitrocyclohexan-1-ol.

Molecular Properties

Compound Name(1R,2S,3R,4R,5R)-5-ethyl-3-(4-methoxyphenyl)-2,4-dinitrocyclohexan-1-ol
PubChem CID101456272
Molecular FormulaC15H20N2O6
Molecular Weight324.33 g/mol
Exact Mass324.13
IUPAC Name(1R,2S,3R,4R,5R)-5-ethyl-3-(4-methoxyphenyl)-2,4-dinitrocyclohexan-1-ol
SMILESCC[C@@H]1C[C@@H](O)[C@@H]([N+](=O)[O-])[C@H](c2ccc(OC)cc2)[C@@H]1[N+](=O)[O-]
InChIInChI=1S/C15H20N2O6/c1-3-9-8-12(18)15(17(21)22)13(14(9)16(19)20)10-4-6-11(23-2)7-5-10/h4-7,9,12-15,18H,3,8H2,1-2H3/t9-,12-,13-,14-,15-/m1/s1
InChIKeyJGXZIPMYMKWDNC-WMESBKTJSA-N
XLogP1.86
TPSA115.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 51.86
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'}

Analyze (1R,2S,3R,4R,5R)-5-ethyl-3-(4-methoxyphenyl)-2,4-dinitrocyclohexan-1-ol with MolForge

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Related Compounds

(1R,2S,3R,4R,5S)-3-(4-methoxyphenyl)-2,4-dinitro-5-propan-2-ylcyclohexan-1-ol
CID 101456273
3-(4-methoxyphenyl)-2,4-dinitrocyclohexan-1-ol
CID 86240008
(3S,4R,5S)-5-(4-methoxyphenyl)-4-nitrothiolan-3-ol
CID 71712627
1-methoxy-4-[(1S,2S,3S)-2-nitro-3-(trifluoromethyl)cyclopropyl]benzene
CID 177399806
(1R,2S,3R,4R,5S)-3-(3-methoxyphenyl)-2,4-dinitro-5-propan-2-ylcyclohexan-1-ol
CID 24755799
2-ethyl-3-(4-methoxyphenyl)cyclobutan-1-ol
CID 81416193
1-[2,3-diethyl-4-(4-methoxyphenyl)cyclobutyl]-4-methoxybenzene
CID 132838740
methyl (2R,3R,4S,5S)-3-(4-methoxyphenyl)-5-(4-methylphenyl)-4-nitropyrrolidine-2-carboxylate
CID 102319428
(3S,4S)-3-ethyl-4-(4-methoxyphenyl)pyrrolidine
CID 124705549
4-(4-chlorophenyl)-2-ethyl-1-(4-methoxyphenyl)-5-methyl-3-nitro-3,4-dihydro-2H-pyridine
CID 102444773
1-methoxy-4-[(1S,2R)-2-[(1R,2S)-2-(4-methoxyphenyl)-1-nitrocyclopropyl]-2-nitrocyclopropyl]benzene
CID 101168610
1-(3-ethylcyclobutyl)-4-methoxybenzene
CID 166481315

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4R,5R)-5-ethyl-3-(4-methoxyphenyl)-2,4-dinitrocyclohexan-1-ol?
The IUPAC name of (1R,2S,3R,4R,5R)-5-ethyl-3-(4-methoxyphenyl)-2,4-dinitrocyclohexan-1-ol (CID 101456272) is (1R,2S,3R,4R,5R)-5-ethyl-3-(4-methoxyphenyl)-2,4-dinitrocyclohexan-1-ol.
What is the SMILES notation for (1R,2S,3R,4R,5R)-5-ethyl-3-(4-methoxyphenyl)-2,4-dinitrocyclohexan-1-ol?
The canonical SMILES for (1R,2S,3R,4R,5R)-5-ethyl-3-(4-methoxyphenyl)-2,4-dinitrocyclohexan-1-ol is CC[C@@H]1C[C@@H](O)[C@@H]([N+](=O)[O-])[C@H](c2ccc(OC)cc2)[C@@H]1[N+](=O)[O-].
What is the InChIKey of (1R,2S,3R,4R,5R)-5-ethyl-3-(4-methoxyphenyl)-2,4-dinitrocyclohexan-1-ol?
The InChIKey is JGXZIPMYMKWDNC-WMESBKTJSA-N. The full InChI is InChI=1S/C15H20N2O6/c1-3-9-8-12(18)15(17(21)22)13(14(9)16(19)20)10-4-6-11(23-2)7-5-10/h4-7,9,12-15,18H,3,8H2,1-2H3/t9-,12-,13-,14-,15-/m1/s1.
What are the key properties of (1R,2S,3R,4R,5R)-5-ethyl-3-(4-methoxyphenyl)-2,4-dinitrocyclohexan-1-ol?
(1R,2S,3R,4R,5R)-5-ethyl-3-(4-methoxyphenyl)-2,4-dinitrocyclohexan-1-ol has a molecular weight of 324.33 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4R,5R)-5-ethyl-3-(4-methoxyphenyl)-2,4-dinitrocyclohexan-1-ol is sourced from PubChem (CID 101456272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).