(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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).