6-butoxy-3-[(2S,4S,5R)-3,4-dibutoxy-5-(butoxymethyl)oxolan-2-yl]-2-fluoropyridine

C26H44FNO5 — CID 118612448

IUPAC6-butoxy-3-[(2S,4S,5R)-3,4-dibutoxy-5-(butoxymethyl)oxolan-2-yl]-2-fluoropyridine
SMILESCCCCOC[C@H]1O[C@@H](c2ccc(OCCCC)nc2F)C(OCCCC)[C@H]1OCCCC
InChIInChI=1S/C26H44FNO5/c1-5-9-15-29-19-21-24(31-17-11-7-3)25(32-18-12-8-4)23(33-21)20-13-14-22(28-26(20)27)30-16-10-6-2/h13-14,21,23-25H,5-12,15-19H2,1-4H3/t21-,23+,24+,25?/m1/s1
InChIKeyZDIKXFMXWDNGND-GHQYHPDKSA-N
MW469.64 g/mol
LogP6.03
Rot. Bonds18

About 6-butoxy-3-[(2S,4S,5R)-3,4-dibutoxy-5-(butoxymethyl)oxolan-2-yl]-2-fluoropyridine

6-butoxy-3-[(2S,4S,5R)-3,4-dibutoxy-5-(butoxymethyl)oxolan-2-yl]-2-fluoropyridine (PubChem CID 118612448) has the molecular formula C26H44FNO5 and a molecular weight of 469.64 g/mol. Its IUPAC name is 6-butoxy-3-[(2S,4S,5R)-3,4-dibutoxy-5-(butoxymethyl)oxolan-2-yl]-2-fluoropyridine.

Molecular Properties

Compound Name6-butoxy-3-[(2S,4S,5R)-3,4-dibutoxy-5-(butoxymethyl)oxolan-2-yl]-2-fluoropyridine
PubChem CID118612448
Molecular FormulaC26H44FNO5
Molecular Weight469.64 g/mol
Exact Mass469.32
IUPAC Name6-butoxy-3-[(2S,4S,5R)-3,4-dibutoxy-5-(butoxymethyl)oxolan-2-yl]-2-fluoropyridine
SMILESCCCCOC[C@H]1O[C@@H](c2ccc(OCCCC)nc2F)C(OCCCC)[C@H]1OCCCC
InChIInChI=1S/C26H44FNO5/c1-5-9-15-29-19-21-24(31-17-11-7-3)25(32-18-12-8-4)23(33-21)20-13-14-22(28-26(20)27)30-16-10-6-2/h13-14,21,23-25H,5-12,15-19H2,1-4H3/t21-,23+,24+,25?/m1/s1
InChIKeyZDIKXFMXWDNGND-GHQYHPDKSA-N
XLogP6.03
TPSA59.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.64
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-butoxy-3-[(2S,4S,5R)-3,4-dibutoxy-5-(butoxymethyl)oxolan-2-yl]-2-fluoropyridine?
The IUPAC name of 6-butoxy-3-[(2S,4S,5R)-3,4-dibutoxy-5-(butoxymethyl)oxolan-2-yl]-2-fluoropyridine (CID 118612448) is 6-butoxy-3-[(2S,4S,5R)-3,4-dibutoxy-5-(butoxymethyl)oxolan-2-yl]-2-fluoropyridine.
What is the SMILES notation for 6-butoxy-3-[(2S,4S,5R)-3,4-dibutoxy-5-(butoxymethyl)oxolan-2-yl]-2-fluoropyridine?
The canonical SMILES for 6-butoxy-3-[(2S,4S,5R)-3,4-dibutoxy-5-(butoxymethyl)oxolan-2-yl]-2-fluoropyridine is CCCCOC[C@H]1O[C@@H](c2ccc(OCCCC)nc2F)C(OCCCC)[C@H]1OCCCC.
What is the InChIKey of 6-butoxy-3-[(2S,4S,5R)-3,4-dibutoxy-5-(butoxymethyl)oxolan-2-yl]-2-fluoropyridine?
The InChIKey is ZDIKXFMXWDNGND-GHQYHPDKSA-N. The full InChI is InChI=1S/C26H44FNO5/c1-5-9-15-29-19-21-24(31-17-11-7-3)25(32-18-12-8-4)23(33-21)20-13-14-22(28-26(20)27)30-16-10-6-2/h13-14,21,23-25H,5-12,15-19H2,1-4H3/t21-,23+,24+,25?/m1/s1.
What are the key properties of 6-butoxy-3-[(2S,4S,5R)-3,4-dibutoxy-5-(butoxymethyl)oxolan-2-yl]-2-fluoropyridine?
6-butoxy-3-[(2S,4S,5R)-3,4-dibutoxy-5-(butoxymethyl)oxolan-2-yl]-2-fluoropyridine has a molecular weight of 469.64 g/mol, XLogP of 6.03, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butoxy-3-[(2S,4S,5R)-3,4-dibutoxy-5-(butoxymethyl)oxolan-2-yl]-2-fluoropyridine is sourced from PubChem (CID 118612448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).