(4R,6R)-2,2-dimethyl-4-(2-phenylethyl)-6-undecyl-1,3-dioxane

C25H42O2 — CID 102467906

IUPAC(4R,6R)-2,2-dimethyl-4-(2-phenylethyl)-6-undecyl-1,3-dioxane
SMILESCCCCCCCCCCC[C@@H]1C[C@@H](CCc2ccccc2)OC(C)(C)O1
InChIInChI=1S/C25H42O2/c1-4-5-6-7-8-9-10-11-15-18-23-21-24(27-25(2,3)26-23)20-19-22-16-13-12-14-17-22/h12-14,16-17,23-24H,4-11,15,18-21H2,1-3H3/t23-,24-/m1/s1
InChIKeyANBNKDSEAYPMRJ-DNQXCXABSA-N
MW374.61 g/mol
LogP7.45
Rot. Bonds13

About (4R,6R)-2,2-dimethyl-4-(2-phenylethyl)-6-undecyl-1,3-dioxane

(4R,6R)-2,2-dimethyl-4-(2-phenylethyl)-6-undecyl-1,3-dioxane (PubChem CID 102467906) has the molecular formula C25H42O2 and a molecular weight of 374.61 g/mol. Its IUPAC name is (4R,6R)-2,2-dimethyl-4-(2-phenylethyl)-6-undecyl-1,3-dioxane.

Molecular Properties

Compound Name(4R,6R)-2,2-dimethyl-4-(2-phenylethyl)-6-undecyl-1,3-dioxane
PubChem CID102467906
Molecular FormulaC25H42O2
Molecular Weight374.61 g/mol
Exact Mass374.32
IUPAC Name(4R,6R)-2,2-dimethyl-4-(2-phenylethyl)-6-undecyl-1,3-dioxane
SMILESCCCCCCCCCCC[C@@H]1C[C@@H](CCc2ccccc2)OC(C)(C)O1
InChIInChI=1S/C25H42O2/c1-4-5-6-7-8-9-10-11-15-18-23-21-24(27-25(2,3)26-23)20-19-22-16-13-12-14-17-22/h12-14,16-17,23-24H,4-11,15,18-21H2,1-3H3/t23-,24-/m1/s1
InChIKeyANBNKDSEAYPMRJ-DNQXCXABSA-N
XLogP7.45
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.61
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4R,6R)-2,2-dimethyl-4-(2-phenylethyl)-6-undecyl-1,3-dioxane with MolForge

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Related Compounds

(4S,6R)-2,2-dimethyl-4-nonadecyl-6-pentyl-1,3-dioxane
CID 15882396
[(4S,6S)-6-hexyl-2,2-dimethyl-1,3-dioxan-4-yl]methanamine
CID 58646740
methyl 2-[(4R,6R)-2,2-dimethyl-6-(2-phenylethyl)-1,3-dioxan-4-yl]acetate
CID 10541678
(4R,6S)-4-[[(4R,6R)-2,2-dimethyl-6-(3-phenylpropyl)-1,3-dioxan-4-yl]methyl]-6-ethenyl-2,2-dimethyl-1,3-dioxane
CID 118085888
3-[(4R,6S)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]propan-1-ol
CID 134858700
(4R,6S)-6-[[(4R,6S)-2,2-dimethyl-6-(3-phenylpropyl)-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxane-4-carbaldehyde
CID 118086012
(4S,5S)-2,2-dimethyl-4,5-bis(2-phenylethyl)-1,3-dioxolane
CID 15482722
(2R,3S,5S)-3-ethynyl-5-pentyl-2-(2-phenylethyl)oxolane
CID 142700718
2-[(4R,6S)-6-benzyl-2,2-dimethyl-1,3-dioxan-4-yl]ethanol
CID 135083223
(4R,5R)-4-heptyl-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolane
CID 56594681
octacosylbenzene
CID 14228596
pentadecane;pentadecylbenzene
CID 174970881

Frequently Asked Questions

What is the IUPAC name of (4R,6R)-2,2-dimethyl-4-(2-phenylethyl)-6-undecyl-1,3-dioxane?
The IUPAC name of (4R,6R)-2,2-dimethyl-4-(2-phenylethyl)-6-undecyl-1,3-dioxane (CID 102467906) is (4R,6R)-2,2-dimethyl-4-(2-phenylethyl)-6-undecyl-1,3-dioxane.
What is the SMILES notation for (4R,6R)-2,2-dimethyl-4-(2-phenylethyl)-6-undecyl-1,3-dioxane?
The canonical SMILES for (4R,6R)-2,2-dimethyl-4-(2-phenylethyl)-6-undecyl-1,3-dioxane is CCCCCCCCCCC[C@@H]1C[C@@H](CCc2ccccc2)OC(C)(C)O1.
What is the InChIKey of (4R,6R)-2,2-dimethyl-4-(2-phenylethyl)-6-undecyl-1,3-dioxane?
The InChIKey is ANBNKDSEAYPMRJ-DNQXCXABSA-N. The full InChI is InChI=1S/C25H42O2/c1-4-5-6-7-8-9-10-11-15-18-23-21-24(27-25(2,3)26-23)20-19-22-16-13-12-14-17-22/h12-14,16-17,23-24H,4-11,15,18-21H2,1-3H3/t23-,24-/m1/s1.
What are the key properties of (4R,6R)-2,2-dimethyl-4-(2-phenylethyl)-6-undecyl-1,3-dioxane?
(4R,6R)-2,2-dimethyl-4-(2-phenylethyl)-6-undecyl-1,3-dioxane has a molecular weight of 374.61 g/mol, XLogP of 7.45, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R)-2,2-dimethyl-4-(2-phenylethyl)-6-undecyl-1,3-dioxane is sourced from PubChem (CID 102467906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).