(2R,5S)-3,4-dibutoxy-2-(butoxymethyl)-5-fluorooxolane

C17H33FO4 — CID 122468667

IUPAC(2R,5S)-3,4-dibutoxy-2-(butoxymethyl)-5-fluorooxolane
SMILESCCCCOC[C@H]1O[C@@H](F)C(OCCCC)C1OCCCC
InChIInChI=1S/C17H33FO4/c1-4-7-10-19-13-14-15(20-11-8-5-2)16(17(18)22-14)21-12-9-6-3/h14-17H,4-13H2,1-3H3/t14-,15?,16?,17-/m1/s1
InChIKeyZPTQUVTWMPHZNG-RDHHWEPZSA-N
MW320.45 g/mol
LogP3.87
Rot. Bonds13

About (2R,5S)-3,4-dibutoxy-2-(butoxymethyl)-5-fluorooxolane

(2R,5S)-3,4-dibutoxy-2-(butoxymethyl)-5-fluorooxolane (PubChem CID 122468667) has the molecular formula C17H33FO4 and a molecular weight of 320.45 g/mol. Its IUPAC name is (2R,5S)-3,4-dibutoxy-2-(butoxymethyl)-5-fluorooxolane.

Molecular Properties

Compound Name(2R,5S)-3,4-dibutoxy-2-(butoxymethyl)-5-fluorooxolane
PubChem CID122468667
Molecular FormulaC17H33FO4
Molecular Weight320.45 g/mol
Exact Mass320.24
IUPAC Name(2R,5S)-3,4-dibutoxy-2-(butoxymethyl)-5-fluorooxolane
SMILESCCCCOC[C@H]1O[C@@H](F)C(OCCCC)C1OCCCC
InChIInChI=1S/C17H33FO4/c1-4-7-10-19-13-14-15(20-11-8-5-2)16(17(18)22-14)21-12-9-6-3/h14-17H,4-13H2,1-3H3/t14-,15?,16?,17-/m1/s1
InChIKeyZPTQUVTWMPHZNG-RDHHWEPZSA-N
XLogP3.87
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.45
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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,5S)-3,4-dibutoxy-2-(butoxymethyl)-5-fluorooxolane?
The IUPAC name of (2R,5S)-3,4-dibutoxy-2-(butoxymethyl)-5-fluorooxolane (CID 122468667) is (2R,5S)-3,4-dibutoxy-2-(butoxymethyl)-5-fluorooxolane.
What is the SMILES notation for (2R,5S)-3,4-dibutoxy-2-(butoxymethyl)-5-fluorooxolane?
The canonical SMILES for (2R,5S)-3,4-dibutoxy-2-(butoxymethyl)-5-fluorooxolane is CCCCOC[C@H]1O[C@@H](F)C(OCCCC)C1OCCCC.
What is the InChIKey of (2R,5S)-3,4-dibutoxy-2-(butoxymethyl)-5-fluorooxolane?
The InChIKey is ZPTQUVTWMPHZNG-RDHHWEPZSA-N. The full InChI is InChI=1S/C17H33FO4/c1-4-7-10-19-13-14-15(20-11-8-5-2)16(17(18)22-14)21-12-9-6-3/h14-17H,4-13H2,1-3H3/t14-,15?,16?,17-/m1/s1.
What are the key properties of (2R,5S)-3,4-dibutoxy-2-(butoxymethyl)-5-fluorooxolane?
(2R,5S)-3,4-dibutoxy-2-(butoxymethyl)-5-fluorooxolane has a molecular weight of 320.45 g/mol, XLogP of 3.87, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-3,4-dibutoxy-2-(butoxymethyl)-5-fluorooxolane is sourced from PubChem (CID 122468667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).