(4S,5R)-3,4-dibutoxy-2-(6-butoxy-2-fluoro-3-pyridinyl)-5-(butoxymethyl)oxolan-2-ol

C26H44FNO6 — CID 122544871

IUPAC(4S,5R)-3,4-dibutoxy-2-(6-butoxy-2-fluoro-3-pyridinyl)-5-(butoxymethyl)oxolan-2-ol
SMILESCCCCOC[C@H]1OC(O)(c2ccc(OCCCC)nc2F)C(OCCCC)[C@H]1OCCCC
InChIInChI=1S/C26H44FNO6/c1-5-9-15-30-19-21-23(32-17-11-7-3)24(33-18-12-8-4)26(29,34-21)20-13-14-22(28-25(20)27)31-16-10-6-2/h13-14,21,23-24,29H,5-12,15-19H2,1-4H3/t21-,23+,24?,26?/m1/s1
InChIKeyPECWIZUFXLBSGZ-DGMIJEGXSA-N
MW485.64 g/mol
LogP5.13
Rot. Bonds18

About (4S,5R)-3,4-dibutoxy-2-(6-butoxy-2-fluoro-3-pyridinyl)-5-(butoxymethyl)oxolan-2-ol

(4S,5R)-3,4-dibutoxy-2-(6-butoxy-2-fluoro-3-pyridinyl)-5-(butoxymethyl)oxolan-2-ol (PubChem CID 122544871) has the molecular formula C26H44FNO6 and a molecular weight of 485.64 g/mol. Its IUPAC name is (4S,5R)-3,4-dibutoxy-2-(6-butoxy-2-fluoro-3-pyridinyl)-5-(butoxymethyl)oxolan-2-ol.

Molecular Properties

Compound Name(4S,5R)-3,4-dibutoxy-2-(6-butoxy-2-fluoro-3-pyridinyl)-5-(butoxymethyl)oxolan-2-ol
PubChem CID122544871
Molecular FormulaC26H44FNO6
Molecular Weight485.64 g/mol
Exact Mass485.32
IUPAC Name(4S,5R)-3,4-dibutoxy-2-(6-butoxy-2-fluoro-3-pyridinyl)-5-(butoxymethyl)oxolan-2-ol
SMILESCCCCOC[C@H]1OC(O)(c2ccc(OCCCC)nc2F)C(OCCCC)[C@H]1OCCCC
InChIInChI=1S/C26H44FNO6/c1-5-9-15-30-19-21-23(32-17-11-7-3)24(33-18-12-8-4)26(29,34-21)20-13-14-22(28-25(20)27)31-16-10-6-2/h13-14,21,23-24,29H,5-12,15-19H2,1-4H3/t21-,23+,24?,26?/m1/s1
InChIKeyPECWIZUFXLBSGZ-DGMIJEGXSA-N
XLogP5.13
TPSA79.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.64
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 (4S,5R)-3,4-dibutoxy-2-(6-butoxy-2-fluoro-3-pyridinyl)-5-(butoxymethyl)oxolan-2-ol?
The IUPAC name of (4S,5R)-3,4-dibutoxy-2-(6-butoxy-2-fluoro-3-pyridinyl)-5-(butoxymethyl)oxolan-2-ol (CID 122544871) is (4S,5R)-3,4-dibutoxy-2-(6-butoxy-2-fluoro-3-pyridinyl)-5-(butoxymethyl)oxolan-2-ol.
What is the SMILES notation for (4S,5R)-3,4-dibutoxy-2-(6-butoxy-2-fluoro-3-pyridinyl)-5-(butoxymethyl)oxolan-2-ol?
The canonical SMILES for (4S,5R)-3,4-dibutoxy-2-(6-butoxy-2-fluoro-3-pyridinyl)-5-(butoxymethyl)oxolan-2-ol is CCCCOC[C@H]1OC(O)(c2ccc(OCCCC)nc2F)C(OCCCC)[C@H]1OCCCC.
What is the InChIKey of (4S,5R)-3,4-dibutoxy-2-(6-butoxy-2-fluoro-3-pyridinyl)-5-(butoxymethyl)oxolan-2-ol?
The InChIKey is PECWIZUFXLBSGZ-DGMIJEGXSA-N. The full InChI is InChI=1S/C26H44FNO6/c1-5-9-15-30-19-21-23(32-17-11-7-3)24(33-18-12-8-4)26(29,34-21)20-13-14-22(28-25(20)27)31-16-10-6-2/h13-14,21,23-24,29H,5-12,15-19H2,1-4H3/t21-,23+,24?,26?/m1/s1.
What are the key properties of (4S,5R)-3,4-dibutoxy-2-(6-butoxy-2-fluoro-3-pyridinyl)-5-(butoxymethyl)oxolan-2-ol?
(4S,5R)-3,4-dibutoxy-2-(6-butoxy-2-fluoro-3-pyridinyl)-5-(butoxymethyl)oxolan-2-ol has a molecular weight of 485.64 g/mol, XLogP of 5.13, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-3,4-dibutoxy-2-(6-butoxy-2-fluoro-3-pyridinyl)-5-(butoxymethyl)oxolan-2-ol is sourced from PubChem (CID 122544871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).