(2S,3R)-3,5-dimethyl-4-methylidene-3-nitro-2-phenyloxolane

C13H15NO3 — CID 102329001

IUPAC(2S,3R)-3,5-dimethyl-4-methylidene-3-nitro-2-phenyloxolane
SMILESC=C1C(C)O[C@@H](c2ccccc2)[C@]1(C)[N+](=O)[O-]
InChIInChI=1S/C13H15NO3/c1-9-10(2)17-12(13(9,3)14(15)16)11-7-5-4-6-8-11/h4-8,10,12H,1H2,2-3H3/t10?,12-,13+/m0/s1
InChIKeyDAEPCUPUEJMNIE-HEVMSJOKSA-N
MW233.27 g/mol
LogP2.74
Rot. Bonds2

About (2S,3R)-3,5-dimethyl-4-methylidene-3-nitro-2-phenyloxolane

(2S,3R)-3,5-dimethyl-4-methylidene-3-nitro-2-phenyloxolane (PubChem CID 102329001) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is (2S,3R)-3,5-dimethyl-4-methylidene-3-nitro-2-phenyloxolane.

Molecular Properties

Compound Name(2S,3R)-3,5-dimethyl-4-methylidene-3-nitro-2-phenyloxolane
PubChem CID102329001
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name(2S,3R)-3,5-dimethyl-4-methylidene-3-nitro-2-phenyloxolane
SMILESC=C1C(C)O[C@@H](c2ccccc2)[C@]1(C)[N+](=O)[O-]
InChIInChI=1S/C13H15NO3/c1-9-10(2)17-12(13(9,3)14(15)16)11-7-5-4-6-8-11/h4-8,10,12H,1H2,2-3H3/t10?,12-,13+/m0/s1
InChIKeyDAEPCUPUEJMNIE-HEVMSJOKSA-N
XLogP2.74
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

(4S,5R)-2,2,4-trimethyl-3-methylidene-4-nitro-5-phenyloxolane
CID 102299695
(2R,3S,4R)-3,4-dimethyl-3-nitro-2-phenyloxane
CID 11368336
dimethyl 5-ethyl-4-methylidene-2-phenyloxolane-3,3-dicarboxylate
CID 101161340
2-ethenyl-2-methyl-3-phenyloxirane
CID 12508185
[(1R,2S)-2-nitro-2-[(1S,2R)-1-nitro-2-phenylcyclopropyl]cyclopropyl]benzene
CID 101168606
[(1S,2R)-2-nitro-2-[(1R,2S)-1-nitro-2-phenylcyclopropyl]cyclopropyl]benzene
CID 101168607
(3S,4R)-3-methoxy-3-methyl-4-phenyloxetan-2-one
CID 10058396
1-nitro-2-phenylcyclopropane-1-carboxylic acid
CID 59270533
(2R,3R)-2-methyl-2,3-diphenyloxirane
CID 11031103
3,3-dimethyl-2-(4-nitrophenyl)-4-propan-2-yloxetane
CID 139990623
(3S,4R)-2,5-dimethyl-3a-nitro-3,4-diphenyl-4,6a-dihydro-3H-[1,2]oxazolo[4,5-d][1,2]oxazole
CID 13127066
trans-propan-2-yl (1R,2S)-1-nitro-2-phenylcyclopropane-1-carboxylate
CID 101223761

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3,5-dimethyl-4-methylidene-3-nitro-2-phenyloxolane?
The IUPAC name of (2S,3R)-3,5-dimethyl-4-methylidene-3-nitro-2-phenyloxolane (CID 102329001) is (2S,3R)-3,5-dimethyl-4-methylidene-3-nitro-2-phenyloxolane.
What is the SMILES notation for (2S,3R)-3,5-dimethyl-4-methylidene-3-nitro-2-phenyloxolane?
The canonical SMILES for (2S,3R)-3,5-dimethyl-4-methylidene-3-nitro-2-phenyloxolane is C=C1C(C)O[C@@H](c2ccccc2)[C@]1(C)[N+](=O)[O-].
What is the InChIKey of (2S,3R)-3,5-dimethyl-4-methylidene-3-nitro-2-phenyloxolane?
The InChIKey is DAEPCUPUEJMNIE-HEVMSJOKSA-N. The full InChI is InChI=1S/C13H15NO3/c1-9-10(2)17-12(13(9,3)14(15)16)11-7-5-4-6-8-11/h4-8,10,12H,1H2,2-3H3/t10?,12-,13+/m0/s1.
What are the key properties of (2S,3R)-3,5-dimethyl-4-methylidene-3-nitro-2-phenyloxolane?
(2S,3R)-3,5-dimethyl-4-methylidene-3-nitro-2-phenyloxolane has a molecular weight of 233.27 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3,5-dimethyl-4-methylidene-3-nitro-2-phenyloxolane is sourced from PubChem (CID 102329001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).