trans-(2S,4R)-2-[(R)-hydroxy-(4-nitrophenyl)methyl]-4-(3-oxobutyl)cyclohexan-1-one

C17H21NO5 — CID 132545037

IUPACtrans-(2S,4R)-2-[(R)-hydroxy-(4-nitrophenyl)methyl]-4-(3-oxobutyl)cyclohexan-1-one
SMILESCC(=O)CC[C@@H]1CCC(=O)[C@H]([C@@H](O)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C17H21NO5/c1-11(19)2-3-12-4-9-16(20)15(10-12)17(21)13-5-7-14(8-6-13)18(22)23/h5-8,12,15,17,21H,2-4,9-10H2,1H3/t12-,15-,17+/m1/s1
InChIKeyQHTIXIBASBRCTI-VMGRFDJRSA-N
MW319.36 g/mol
LogP2.98
Rot. Bonds6

About trans-(2S,4R)-2-[(R)-hydroxy-(4-nitrophenyl)methyl]-4-(3-oxobutyl)cyclohexan-1-one

trans-(2S,4R)-2-[(R)-hydroxy-(4-nitrophenyl)methyl]-4-(3-oxobutyl)cyclohexan-1-one (PubChem CID 132545037) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is trans-(2S,4R)-2-[(R)-hydroxy-(4-nitrophenyl)methyl]-4-(3-oxobutyl)cyclohexan-1-one.

Molecular Properties

Compound Nametrans-(2S,4R)-2-[(R)-hydroxy-(4-nitrophenyl)methyl]-4-(3-oxobutyl)cyclohexan-1-one
PubChem CID132545037
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Nametrans-(2S,4R)-2-[(R)-hydroxy-(4-nitrophenyl)methyl]-4-(3-oxobutyl)cyclohexan-1-one
SMILESCC(=O)CC[C@@H]1CCC(=O)[C@H]([C@@H](O)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C17H21NO5/c1-11(19)2-3-12-4-9-16(20)15(10-12)17(21)13-5-7-14(8-6-13)18(22)23/h5-8,12,15,17,21H,2-4,9-10H2,1H3/t12-,15-,17+/m1/s1
InChIKeyQHTIXIBASBRCTI-VMGRFDJRSA-N
XLogP2.98
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(2S)-2-[(R)-hydroxy-(4-nitrophenyl)methyl]cyclobutan-1-one
CID 11276065
(2R)-2-[(R)-hydroxy-(4-nitrophenyl)methyl]cyclobutan-1-one
CID 11195383
4-tert-butyl-2-[(S)-hydroxy-(4-nitrophenyl)methyl]cyclohexan-1-one
CID 11493232
(2R)-2-[(S)-hydroxy-(4-nitrophenyl)methyl]cyclohexan-1-one
CID 11615750
(3R,5R)-3-[(R)-hydroxy-(4-nitrophenyl)methyl]-1-azabicyclo[3.2.0]heptan-2-one
CID 101194916
6-[hydroxy-(4-nitrophenyl)methyl]-4,4-dimethylcyclohex-2-en-1-one
CID 102295657
(3R)-3-[(R)-hydroxy-(4-nitrophenyl)methyl]-1-methyl-2,3-dihydrothiochromen-1-ium-4-one
CID 101338374
diethyl 2-[(4-nitrophenyl)-(2-oxocyclohexyl)methyl]propanedioate
CID 102160946
(3S,4S)-4-hydroxy-3-methyl-4-(4-nitrophenyl)butan-2-one
CID 101240707
[(R)-[(1S)-4-methyl-2-oxocyclohex-3-en-1-yl]-(4-nitrophenyl)methyl] acetate
CID 102522770
(4R)-4-[(R)-hydroxy-(4-nitrophenyl)methyl]oxolan-2-one
CID 121224381
2-[methoxy-(4-nitrophenyl)methyl]cyclohexan-1-one
CID 10956386

Frequently Asked Questions

What is the IUPAC name of trans-(2S,4R)-2-[(R)-hydroxy-(4-nitrophenyl)methyl]-4-(3-oxobutyl)cyclohexan-1-one?
The IUPAC name of trans-(2S,4R)-2-[(R)-hydroxy-(4-nitrophenyl)methyl]-4-(3-oxobutyl)cyclohexan-1-one (CID 132545037) is trans-(2S,4R)-2-[(R)-hydroxy-(4-nitrophenyl)methyl]-4-(3-oxobutyl)cyclohexan-1-one.
What is the SMILES notation for trans-(2S,4R)-2-[(R)-hydroxy-(4-nitrophenyl)methyl]-4-(3-oxobutyl)cyclohexan-1-one?
The canonical SMILES for trans-(2S,4R)-2-[(R)-hydroxy-(4-nitrophenyl)methyl]-4-(3-oxobutyl)cyclohexan-1-one is CC(=O)CC[C@@H]1CCC(=O)[C@H]([C@@H](O)c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of trans-(2S,4R)-2-[(R)-hydroxy-(4-nitrophenyl)methyl]-4-(3-oxobutyl)cyclohexan-1-one?
The InChIKey is QHTIXIBASBRCTI-VMGRFDJRSA-N. The full InChI is InChI=1S/C17H21NO5/c1-11(19)2-3-12-4-9-16(20)15(10-12)17(21)13-5-7-14(8-6-13)18(22)23/h5-8,12,15,17,21H,2-4,9-10H2,1H3/t12-,15-,17+/m1/s1.
What are the key properties of trans-(2S,4R)-2-[(R)-hydroxy-(4-nitrophenyl)methyl]-4-(3-oxobutyl)cyclohexan-1-one?
trans-(2S,4R)-2-[(R)-hydroxy-(4-nitrophenyl)methyl]-4-(3-oxobutyl)cyclohexan-1-one has a molecular weight of 319.36 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,4R)-2-[(R)-hydroxy-(4-nitrophenyl)methyl]-4-(3-oxobutyl)cyclohexan-1-one is sourced from PubChem (CID 132545037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).