(2R,3S,4S,5R,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-(1,1-difluoro-2-methylpropyl)oxane

C26H50F2O5 — CID 118053806

IUPAC(2R,3S,4S,5R,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-(1,1-difluoro-2-methylpropyl)oxane
SMILESCCCCOC[C@H]1O[C@@H](C(F)(F)C(C)C)[C@H](OCCCC)[C@@H](OCCCC)[C@H]1OCCCC
InChIInChI=1S/C26H50F2O5/c1-7-11-15-29-19-21-22(30-16-12-8-2)23(31-17-13-9-3)24(32-18-14-10-4)25(33-21)26(27,28)20(5)6/h20-25H,7-19H2,1-6H3/t21-,22+,23+,24-,25-/m1/s1
InChIKeyWLFZPQXDRZDTKA-ZLOLNMDISA-N
MW480.68 g/mol
LogP6.42
Rot. Bonds19

About (2R,3S,4S,5R,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-(1,1-difluoro-2-methylpropyl)oxane

(2R,3S,4S,5R,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-(1,1-difluoro-2-methylpropyl)oxane (PubChem CID 118053806) has the molecular formula C26H50F2O5 and a molecular weight of 480.68 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-(1,1-difluoro-2-methylpropyl)oxane.

Molecular Properties

Compound Name(2R,3S,4S,5R,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-(1,1-difluoro-2-methylpropyl)oxane
PubChem CID118053806
Molecular FormulaC26H50F2O5
Molecular Weight480.68 g/mol
Exact Mass480.36
IUPAC Name(2R,3S,4S,5R,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-(1,1-difluoro-2-methylpropyl)oxane
SMILESCCCCOC[C@H]1O[C@@H](C(F)(F)C(C)C)[C@H](OCCCC)[C@@H](OCCCC)[C@H]1OCCCC
InChIInChI=1S/C26H50F2O5/c1-7-11-15-29-19-21-22(30-16-12-8-2)23(31-17-13-9-3)24(32-18-14-10-4)25(33-21)26(27,28)20(5)6/h20-25H,7-19H2,1-6H3/t21-,22+,23+,24-,25-/m1/s1
InChIKeyWLFZPQXDRZDTKA-ZLOLNMDISA-N
XLogP6.42
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.68
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (2R,3S,4S,5R,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-(1,1-difluoro-2-methylpropyl)oxane?
The IUPAC name of (2R,3S,4S,5R,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-(1,1-difluoro-2-methylpropyl)oxane (CID 118053806) is (2R,3S,4S,5R,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-(1,1-difluoro-2-methylpropyl)oxane.
What is the SMILES notation for (2R,3S,4S,5R,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-(1,1-difluoro-2-methylpropyl)oxane?
The canonical SMILES for (2R,3S,4S,5R,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-(1,1-difluoro-2-methylpropyl)oxane is CCCCOC[C@H]1O[C@@H](C(F)(F)C(C)C)[C@H](OCCCC)[C@@H](OCCCC)[C@H]1OCCCC.
What is the InChIKey of (2R,3S,4S,5R,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-(1,1-difluoro-2-methylpropyl)oxane?
The InChIKey is WLFZPQXDRZDTKA-ZLOLNMDISA-N. The full InChI is InChI=1S/C26H50F2O5/c1-7-11-15-29-19-21-22(30-16-12-8-2)23(31-17-13-9-3)24(32-18-14-10-4)25(33-21)26(27,28)20(5)6/h20-25H,7-19H2,1-6H3/t21-,22+,23+,24-,25-/m1/s1.
What are the key properties of (2R,3S,4S,5R,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-(1,1-difluoro-2-methylpropyl)oxane?
(2R,3S,4S,5R,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-(1,1-difluoro-2-methylpropyl)oxane has a molecular weight of 480.68 g/mol, XLogP of 6.42, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-(1,1-difluoro-2-methylpropyl)oxane is sourced from PubChem (CID 118053806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).