(2R,4S)-4-(dimethoxymethyl)-2-(4-methylphenyl)oxane

C15H22O3 — CID 102434539

IUPAC(2R,4S)-4-(dimethoxymethyl)-2-(4-methylphenyl)oxane
SMILESCOC(OC)[C@H]1CCO[C@@H](c2ccc(C)cc2)C1
InChIInChI=1S/C15H22O3/c1-11-4-6-12(7-5-11)14-10-13(8-9-18-14)15(16-2)17-3/h4-7,13-15H,8-10H2,1-3H3/t13-,14+/m0/s1
InChIKeyMBKUEZLBDNNDLF-UONOGXRCSA-N
MW250.34 g/mol
LogP3.08
Rot. Bonds4

About (2R,4S)-4-(dimethoxymethyl)-2-(4-methylphenyl)oxane

(2R,4S)-4-(dimethoxymethyl)-2-(4-methylphenyl)oxane (PubChem CID 102434539) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (2R,4S)-4-(dimethoxymethyl)-2-(4-methylphenyl)oxane.

Molecular Properties

Compound Name(2R,4S)-4-(dimethoxymethyl)-2-(4-methylphenyl)oxane
PubChem CID102434539
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(2R,4S)-4-(dimethoxymethyl)-2-(4-methylphenyl)oxane
SMILESCOC(OC)[C@H]1CCO[C@@H](c2ccc(C)cc2)C1
InChIInChI=1S/C15H22O3/c1-11-4-6-12(7-5-11)14-10-13(8-9-18-14)15(16-2)17-3/h4-7,13-15H,8-10H2,1-3H3/t13-,14+/m0/s1
InChIKeyMBKUEZLBDNNDLF-UONOGXRCSA-N
XLogP3.08
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-(dimethoxymethyl)-2-(4-methylphenyl)oxane?
The IUPAC name of (2R,4S)-4-(dimethoxymethyl)-2-(4-methylphenyl)oxane (CID 102434539) is (2R,4S)-4-(dimethoxymethyl)-2-(4-methylphenyl)oxane.
What is the SMILES notation for (2R,4S)-4-(dimethoxymethyl)-2-(4-methylphenyl)oxane?
The canonical SMILES for (2R,4S)-4-(dimethoxymethyl)-2-(4-methylphenyl)oxane is COC(OC)[C@H]1CCO[C@@H](c2ccc(C)cc2)C1.
What is the InChIKey of (2R,4S)-4-(dimethoxymethyl)-2-(4-methylphenyl)oxane?
The InChIKey is MBKUEZLBDNNDLF-UONOGXRCSA-N. The full InChI is InChI=1S/C15H22O3/c1-11-4-6-12(7-5-11)14-10-13(8-9-18-14)15(16-2)17-3/h4-7,13-15H,8-10H2,1-3H3/t13-,14+/m0/s1.
What are the key properties of (2R,4S)-4-(dimethoxymethyl)-2-(4-methylphenyl)oxane?
(2R,4S)-4-(dimethoxymethyl)-2-(4-methylphenyl)oxane has a molecular weight of 250.34 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-(dimethoxymethyl)-2-(4-methylphenyl)oxane is sourced from PubChem (CID 102434539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).