methyl (3R,4S)-3-butyl-3-methoxy-6,6-dimethyldioxane-4-carboxylate

C13H24O5 — CID 56925655

IUPACmethyl (3R,4S)-3-butyl-3-methoxy-6,6-dimethyldioxane-4-carboxylate
SMILESCCCC[C@@]1(OC)OOC(C)(C)C[C@@H]1C(=O)OC
InChIInChI=1S/C13H24O5/c1-6-7-8-13(16-5)10(11(14)15-4)9-12(2,3)17-18-13/h10H,6-9H2,1-5H3/t10-,13-/m1/s1
InChIKeyPOWIRKQGTNVPJG-ZWNOBZJWSA-N
MW260.33 g/mol
LogP2.44
Rot. Bonds5

About methyl (3R,4S)-3-butyl-3-methoxy-6,6-dimethyldioxane-4-carboxylate

methyl (3R,4S)-3-butyl-3-methoxy-6,6-dimethyldioxane-4-carboxylate (PubChem CID 56925655) has the molecular formula C13H24O5 and a molecular weight of 260.33 g/mol. Its IUPAC name is methyl (3R,4S)-3-butyl-3-methoxy-6,6-dimethyldioxane-4-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S)-3-butyl-3-methoxy-6,6-dimethyldioxane-4-carboxylate
PubChem CID56925655
Molecular FormulaC13H24O5
Molecular Weight260.33 g/mol
Exact Mass260.16
IUPAC Namemethyl (3R,4S)-3-butyl-3-methoxy-6,6-dimethyldioxane-4-carboxylate
SMILESCCCC[C@@]1(OC)OOC(C)(C)C[C@@H]1C(=O)OC
InChIInChI=1S/C13H24O5/c1-6-7-8-13(16-5)10(11(14)15-4)9-12(2,3)17-18-13/h10H,6-9H2,1-5H3/t10-,13-/m1/s1
InChIKeyPOWIRKQGTNVPJG-ZWNOBZJWSA-N
XLogP2.44
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-3-butyl-3-methoxy-6,6-dimethyldioxane-4-carboxylate?
The IUPAC name of methyl (3R,4S)-3-butyl-3-methoxy-6,6-dimethyldioxane-4-carboxylate (CID 56925655) is methyl (3R,4S)-3-butyl-3-methoxy-6,6-dimethyldioxane-4-carboxylate.
What is the SMILES notation for methyl (3R,4S)-3-butyl-3-methoxy-6,6-dimethyldioxane-4-carboxylate?
The canonical SMILES for methyl (3R,4S)-3-butyl-3-methoxy-6,6-dimethyldioxane-4-carboxylate is CCCC[C@@]1(OC)OOC(C)(C)C[C@@H]1C(=O)OC.
What is the InChIKey of methyl (3R,4S)-3-butyl-3-methoxy-6,6-dimethyldioxane-4-carboxylate?
The InChIKey is POWIRKQGTNVPJG-ZWNOBZJWSA-N. The full InChI is InChI=1S/C13H24O5/c1-6-7-8-13(16-5)10(11(14)15-4)9-12(2,3)17-18-13/h10H,6-9H2,1-5H3/t10-,13-/m1/s1.
What are the key properties of methyl (3R,4S)-3-butyl-3-methoxy-6,6-dimethyldioxane-4-carboxylate?
methyl (3R,4S)-3-butyl-3-methoxy-6,6-dimethyldioxane-4-carboxylate has a molecular weight of 260.33 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-3-butyl-3-methoxy-6,6-dimethyldioxane-4-carboxylate is sourced from PubChem (CID 56925655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).