(2R,4R,6S)-4-bromo-2-(2-methoxy-2-methylpropyl)-6-(2-phenylethyl)oxane

C18H27BrO2 — CID 135013407

IUPAC(2R,4R,6S)-4-bromo-2-(2-methoxy-2-methylpropyl)-6-(2-phenylethyl)oxane
SMILESCOC(C)(C)C[C@@H]1C[C@H](Br)C[C@H](CCc2ccccc2)O1
InChIInChI=1S/C18H27BrO2/c1-18(2,20-3)13-17-12-15(19)11-16(21-17)10-9-14-7-5-4-6-8-14/h4-8,15-17H,9-13H2,1-3H3/t15-,16+,17+/m1/s1
InChIKeyICVGARMVSPVHSK-IKGGRYGDSA-N
MW355.32 g/mol
LogP4.75
Rot. Bonds6

About (2R,4R,6S)-4-bromo-2-(2-methoxy-2-methylpropyl)-6-(2-phenylethyl)oxane

(2R,4R,6S)-4-bromo-2-(2-methoxy-2-methylpropyl)-6-(2-phenylethyl)oxane (PubChem CID 135013407) has the molecular formula C18H27BrO2 and a molecular weight of 355.32 g/mol. Its IUPAC name is (2R,4R,6S)-4-bromo-2-(2-methoxy-2-methylpropyl)-6-(2-phenylethyl)oxane.

Molecular Properties

Compound Name(2R,4R,6S)-4-bromo-2-(2-methoxy-2-methylpropyl)-6-(2-phenylethyl)oxane
PubChem CID135013407
Molecular FormulaC18H27BrO2
Molecular Weight355.32 g/mol
Exact Mass354.12
IUPAC Name(2R,4R,6S)-4-bromo-2-(2-methoxy-2-methylpropyl)-6-(2-phenylethyl)oxane
SMILESCOC(C)(C)C[C@@H]1C[C@H](Br)C[C@H](CCc2ccccc2)O1
InChIInChI=1S/C18H27BrO2/c1-18(2,20-3)13-17-12-15(19)11-16(21-17)10-9-14-7-5-4-6-8-14/h4-8,15-17H,9-13H2,1-3H3/t15-,16+,17+/m1/s1
InChIKeyICVGARMVSPVHSK-IKGGRYGDSA-N
XLogP4.75
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (2R,4R,6S)-4-bromo-2-(2-methoxy-2-methylpropyl)-6-(2-phenylethyl)oxane 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 (2R,4R,6S)-4-bromo-2-(2-methoxy-2-methylpropyl)-6-(2-phenylethyl)oxane?
The IUPAC name of (2R,4R,6S)-4-bromo-2-(2-methoxy-2-methylpropyl)-6-(2-phenylethyl)oxane (CID 135013407) is (2R,4R,6S)-4-bromo-2-(2-methoxy-2-methylpropyl)-6-(2-phenylethyl)oxane.
What is the SMILES notation for (2R,4R,6S)-4-bromo-2-(2-methoxy-2-methylpropyl)-6-(2-phenylethyl)oxane?
The canonical SMILES for (2R,4R,6S)-4-bromo-2-(2-methoxy-2-methylpropyl)-6-(2-phenylethyl)oxane is COC(C)(C)C[C@@H]1C[C@H](Br)C[C@H](CCc2ccccc2)O1.
What is the InChIKey of (2R,4R,6S)-4-bromo-2-(2-methoxy-2-methylpropyl)-6-(2-phenylethyl)oxane?
The InChIKey is ICVGARMVSPVHSK-IKGGRYGDSA-N. The full InChI is InChI=1S/C18H27BrO2/c1-18(2,20-3)13-17-12-15(19)11-16(21-17)10-9-14-7-5-4-6-8-14/h4-8,15-17H,9-13H2,1-3H3/t15-,16+,17+/m1/s1.
What are the key properties of (2R,4R,6S)-4-bromo-2-(2-methoxy-2-methylpropyl)-6-(2-phenylethyl)oxane?
(2R,4R,6S)-4-bromo-2-(2-methoxy-2-methylpropyl)-6-(2-phenylethyl)oxane has a molecular weight of 355.32 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,6S)-4-bromo-2-(2-methoxy-2-methylpropyl)-6-(2-phenylethyl)oxane is sourced from PubChem (CID 135013407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).