(2S,3S,4R)-4-(3-methylphenyl)-3-nitro-2-phenyloxane

C18H19NO3 — CID 122222452

IUPAC(2S,3S,4R)-4-(3-methylphenyl)-3-nitro-2-phenyloxane
SMILESCc1cccc([C@H]2CCO[C@@H](c3ccccc3)[C@H]2[N+](=O)[O-])c1
InChIInChI=1S/C18H19NO3/c1-13-6-5-9-15(12-13)16-10-11-22-18(17(16)19(20)21)14-7-3-2-4-8-14/h2-9,12,16-18H,10-11H2,1H3/t16-,17+,18+/m1/s1
InChIKeyKIPVTIMXFCFXCX-SQNIBIBYSA-N
MW297.35 g/mol
LogP3.89
Rot. Bonds3

About (2S,3S,4R)-4-(3-methylphenyl)-3-nitro-2-phenyloxane

(2S,3S,4R)-4-(3-methylphenyl)-3-nitro-2-phenyloxane (PubChem CID 122222452) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is (2S,3S,4R)-4-(3-methylphenyl)-3-nitro-2-phenyloxane.

Molecular Properties

Compound Name(2S,3S,4R)-4-(3-methylphenyl)-3-nitro-2-phenyloxane
PubChem CID122222452
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name(2S,3S,4R)-4-(3-methylphenyl)-3-nitro-2-phenyloxane
SMILESCc1cccc([C@H]2CCO[C@@H](c3ccccc3)[C@H]2[N+](=O)[O-])c1
InChIInChI=1S/C18H19NO3/c1-13-6-5-9-15(12-13)16-10-11-22-18(17(16)19(20)21)14-7-3-2-4-8-14/h2-9,12,16-18H,10-11H2,1H3/t16-,17+,18+/m1/s1
InChIKeyKIPVTIMXFCFXCX-SQNIBIBYSA-N
XLogP3.89
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

4-(3-methylphenyl)-3-phenylpiperidine
CID 79312119
(2R,3R,4R)-4-ethenyl-3-nitro-2-phenyloxolane
CID 135041702
(4S,5S)-4-(3-methylphenyl)-5-nitro-3-phenyl-4,5-dihydro-1,2-oxazole
CID 22215581
trans-(1S,2S)-2-(3-methylphenyl)cyclopropane-1-carboxylic acid
CID 28912189
4-(3-methylphenyl)oxane-2-carbaldehyde
CID 175373869
3-(3-methylphenyl)oxan-4-amine
CID 84772069
6-(4-methylphenyl)sulfonyl-4-phenyl-1,2,4,4a,5,10b-hexahydropyrano[3,4-c]quinoline
CID 102587358
N-(4-methyl-2-nitrophenyl)-2-phenyloxan-4-amine
CID 133473991
1-methyl-3-[(1S,2R)-2-methylcyclopentyl]benzene
CID 58641993
trans-(1S,2R)-2-(3-methylphenyl)cyclohexan-1-ol
CID 36688903
(2S)-2-(3-methylphenyl)pyrrolidin-1-ium
CID 7022797
2-(3-methylphenoxy)-1-(3-methyl-2-phenylmorpholin-4-yl)ethanone
CID 110728463

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-4-(3-methylphenyl)-3-nitro-2-phenyloxane?
The IUPAC name of (2S,3S,4R)-4-(3-methylphenyl)-3-nitro-2-phenyloxane (CID 122222452) is (2S,3S,4R)-4-(3-methylphenyl)-3-nitro-2-phenyloxane.
What is the SMILES notation for (2S,3S,4R)-4-(3-methylphenyl)-3-nitro-2-phenyloxane?
The canonical SMILES for (2S,3S,4R)-4-(3-methylphenyl)-3-nitro-2-phenyloxane is Cc1cccc([C@H]2CCO[C@@H](c3ccccc3)[C@H]2[N+](=O)[O-])c1.
What is the InChIKey of (2S,3S,4R)-4-(3-methylphenyl)-3-nitro-2-phenyloxane?
The InChIKey is KIPVTIMXFCFXCX-SQNIBIBYSA-N. The full InChI is InChI=1S/C18H19NO3/c1-13-6-5-9-15(12-13)16-10-11-22-18(17(16)19(20)21)14-7-3-2-4-8-14/h2-9,12,16-18H,10-11H2,1H3/t16-,17+,18+/m1/s1.
What are the key properties of (2S,3S,4R)-4-(3-methylphenyl)-3-nitro-2-phenyloxane?
(2S,3S,4R)-4-(3-methylphenyl)-3-nitro-2-phenyloxane has a molecular weight of 297.35 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-4-(3-methylphenyl)-3-nitro-2-phenyloxane is sourced from PubChem (CID 122222452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).