(2R,6S)-4-(3,4-dimethylphenyl)-2,6-bis(3-nitrophenyl)oxane

C25H24N2O5 — CID 42604462

IUPAC(2R,6S)-4-(3,4-dimethylphenyl)-2,6-bis(3-nitrophenyl)oxane
SMILESCc1ccc(C2C[C@@H](c3cccc([N+](=O)[O-])c3)O[C@@H](c3cccc([N+](=O)[O-])c3)C2)cc1C
InChIInChI=1S/C25H24N2O5/c1-16-9-10-18(11-17(16)2)21-14-24(19-5-3-7-22(12-19)26(28)29)32-25(15-21)20-6-4-8-23(13-20)27(30)31/h3-13,21,24-25H,14-15H2,1-2H3/t21?,24-,25+
InChIKeyXJMMKWNSBQIZKP-UYPFPJBKSA-N
MW432.48 g/mol
LogP6.50
Rot. Bonds5

About (2R,6S)-4-(3,4-dimethylphenyl)-2,6-bis(3-nitrophenyl)oxane

(2R,6S)-4-(3,4-dimethylphenyl)-2,6-bis(3-nitrophenyl)oxane (PubChem CID 42604462) has the molecular formula C25H24N2O5 and a molecular weight of 432.48 g/mol. Its IUPAC name is (2R,6S)-4-(3,4-dimethylphenyl)-2,6-bis(3-nitrophenyl)oxane.

Molecular Properties

Compound Name(2R,6S)-4-(3,4-dimethylphenyl)-2,6-bis(3-nitrophenyl)oxane
PubChem CID42604462
Molecular FormulaC25H24N2O5
Molecular Weight432.48 g/mol
Exact Mass432.17
IUPAC Name(2R,6S)-4-(3,4-dimethylphenyl)-2,6-bis(3-nitrophenyl)oxane
SMILESCc1ccc(C2C[C@@H](c3cccc([N+](=O)[O-])c3)O[C@@H](c3cccc([N+](=O)[O-])c3)C2)cc1C
InChIInChI=1S/C25H24N2O5/c1-16-9-10-18(11-17(16)2)21-14-24(19-5-3-7-22(12-19)26(28)29)32-25(15-21)20-6-4-8-23(13-20)27(30)31/h3-13,21,24-25H,14-15H2,1-2H3/t21?,24-,25+
InChIKeyXJMMKWNSBQIZKP-UYPFPJBKSA-N
XLogP6.50
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.48
LogP ≤ 56.50
H-Bond Donors ≤ 50
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

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2-(3-nitrophenyl)-1,3-dioxole
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(2R,4R)-2-(azidomethyl)-4-(3-nitrophenyl)oxolane
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CID 10084425

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-4-(3,4-dimethylphenyl)-2,6-bis(3-nitrophenyl)oxane?
The IUPAC name of (2R,6S)-4-(3,4-dimethylphenyl)-2,6-bis(3-nitrophenyl)oxane (CID 42604462) is (2R,6S)-4-(3,4-dimethylphenyl)-2,6-bis(3-nitrophenyl)oxane.
What is the SMILES notation for (2R,6S)-4-(3,4-dimethylphenyl)-2,6-bis(3-nitrophenyl)oxane?
The canonical SMILES for (2R,6S)-4-(3,4-dimethylphenyl)-2,6-bis(3-nitrophenyl)oxane is Cc1ccc(C2C[C@@H](c3cccc([N+](=O)[O-])c3)O[C@@H](c3cccc([N+](=O)[O-])c3)C2)cc1C.
What is the InChIKey of (2R,6S)-4-(3,4-dimethylphenyl)-2,6-bis(3-nitrophenyl)oxane?
The InChIKey is XJMMKWNSBQIZKP-UYPFPJBKSA-N. The full InChI is InChI=1S/C25H24N2O5/c1-16-9-10-18(11-17(16)2)21-14-24(19-5-3-7-22(12-19)26(28)29)32-25(15-21)20-6-4-8-23(13-20)27(30)31/h3-13,21,24-25H,14-15H2,1-2H3/t21?,24-,25+.
What are the key properties of (2R,6S)-4-(3,4-dimethylphenyl)-2,6-bis(3-nitrophenyl)oxane?
(2R,6S)-4-(3,4-dimethylphenyl)-2,6-bis(3-nitrophenyl)oxane has a molecular weight of 432.48 g/mol, XLogP of 6.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-4-(3,4-dimethylphenyl)-2,6-bis(3-nitrophenyl)oxane is sourced from PubChem (CID 42604462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).