(4R,5R)-2,2-dimethyl-5-octyl-4-(2-phenylmethoxyethyl)-1,3-dioxane

C23H38O3 — CID 46229558

IUPAC(4R,5R)-2,2-dimethyl-5-octyl-4-(2-phenylmethoxyethyl)-1,3-dioxane
SMILESCCCCCCCC[C@@H]1COC(C)(C)O[C@@H]1CCOCc1ccccc1
InChIInChI=1S/C23H38O3/c1-4-5-6-7-8-12-15-21-19-25-23(2,3)26-22(21)16-17-24-18-20-13-10-9-11-14-20/h9-11,13-14,21-22H,4-8,12,15-19H2,1-3H3/t21-,22-/m1/s1
InChIKeySVOFRWYMPCLRRH-FGZHOGPDSA-N
MW362.55 g/mol
LogP6.11
Rot. Bonds12

About (4R,5R)-2,2-dimethyl-5-octyl-4-(2-phenylmethoxyethyl)-1,3-dioxane

(4R,5R)-2,2-dimethyl-5-octyl-4-(2-phenylmethoxyethyl)-1,3-dioxane (PubChem CID 46229558) has the molecular formula C23H38O3 and a molecular weight of 362.55 g/mol. Its IUPAC name is (4R,5R)-2,2-dimethyl-5-octyl-4-(2-phenylmethoxyethyl)-1,3-dioxane.

Molecular Properties

Compound Name(4R,5R)-2,2-dimethyl-5-octyl-4-(2-phenylmethoxyethyl)-1,3-dioxane
PubChem CID46229558
Molecular FormulaC23H38O3
Molecular Weight362.55 g/mol
Exact Mass362.28
IUPAC Name(4R,5R)-2,2-dimethyl-5-octyl-4-(2-phenylmethoxyethyl)-1,3-dioxane
SMILESCCCCCCCC[C@@H]1COC(C)(C)O[C@@H]1CCOCc1ccccc1
InChIInChI=1S/C23H38O3/c1-4-5-6-7-8-12-15-21-19-25-23(2,3)26-22(21)16-17-24-18-20-13-10-9-11-14-20/h9-11,13-14,21-22H,4-8,12,15-19H2,1-3H3/t21-,22-/m1/s1
InChIKeySVOFRWYMPCLRRH-FGZHOGPDSA-N
XLogP6.11
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.55
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-2,2-dimethyl-5-octyl-4-(2-phenylmethoxyethyl)-1,3-dioxane?
The IUPAC name of (4R,5R)-2,2-dimethyl-5-octyl-4-(2-phenylmethoxyethyl)-1,3-dioxane (CID 46229558) is (4R,5R)-2,2-dimethyl-5-octyl-4-(2-phenylmethoxyethyl)-1,3-dioxane.
What is the SMILES notation for (4R,5R)-2,2-dimethyl-5-octyl-4-(2-phenylmethoxyethyl)-1,3-dioxane?
The canonical SMILES for (4R,5R)-2,2-dimethyl-5-octyl-4-(2-phenylmethoxyethyl)-1,3-dioxane is CCCCCCCC[C@@H]1COC(C)(C)O[C@@H]1CCOCc1ccccc1.
What is the InChIKey of (4R,5R)-2,2-dimethyl-5-octyl-4-(2-phenylmethoxyethyl)-1,3-dioxane?
The InChIKey is SVOFRWYMPCLRRH-FGZHOGPDSA-N. The full InChI is InChI=1S/C23H38O3/c1-4-5-6-7-8-12-15-21-19-25-23(2,3)26-22(21)16-17-24-18-20-13-10-9-11-14-20/h9-11,13-14,21-22H,4-8,12,15-19H2,1-3H3/t21-,22-/m1/s1.
What are the key properties of (4R,5R)-2,2-dimethyl-5-octyl-4-(2-phenylmethoxyethyl)-1,3-dioxane?
(4R,5R)-2,2-dimethyl-5-octyl-4-(2-phenylmethoxyethyl)-1,3-dioxane has a molecular weight of 362.55 g/mol, XLogP of 6.11, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-2,2-dimethyl-5-octyl-4-(2-phenylmethoxyethyl)-1,3-dioxane is sourced from PubChem (CID 46229558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).