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

C22H36FNO5 — CID 118618012

IUPAC(4R,5R)-4-butoxy-2-(6-butoxy-2-fluoro-3-pyridinyl)-5-(butoxymethyl)oxolan-2-ol
SMILESCCCCOC[C@H]1OC(O)(c2ccc(OCCCC)nc2F)C[C@H]1OCCCC
InChIInChI=1S/C22H36FNO5/c1-4-7-12-26-16-19-18(27-13-8-5-2)15-22(25,29-19)17-10-11-20(24-21(17)23)28-14-9-6-3/h10-11,18-19,25H,4-9,12-16H2,1-3H3/t18-,19-,22?/m1/s1
InChIKeyLOVIAFQGMSLHJU-IERKJGKXSA-N
MW413.53 g/mol
LogP4.34
Rot. Bonds14

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

(4R,5R)-4-butoxy-2-(6-butoxy-2-fluoro-3-pyridinyl)-5-(butoxymethyl)oxolan-2-ol (PubChem CID 118618012) has the molecular formula C22H36FNO5 and a molecular weight of 413.53 g/mol. Its IUPAC name is (4R,5R)-4-butoxy-2-(6-butoxy-2-fluoro-3-pyridinyl)-5-(butoxymethyl)oxolan-2-ol.

Molecular Properties

Compound Name(4R,5R)-4-butoxy-2-(6-butoxy-2-fluoro-3-pyridinyl)-5-(butoxymethyl)oxolan-2-ol
PubChem CID118618012
Molecular FormulaC22H36FNO5
Molecular Weight413.53 g/mol
Exact Mass413.26
IUPAC Name(4R,5R)-4-butoxy-2-(6-butoxy-2-fluoro-3-pyridinyl)-5-(butoxymethyl)oxolan-2-ol
SMILESCCCCOC[C@H]1OC(O)(c2ccc(OCCCC)nc2F)C[C@H]1OCCCC
InChIInChI=1S/C22H36FNO5/c1-4-7-12-26-16-19-18(27-13-8-5-2)15-22(25,29-19)17-10-11-20(24-21(17)23)28-14-9-6-3/h10-11,18-19,25H,4-9,12-16H2,1-3H3/t18-,19-,22?/m1/s1
InChIKeyLOVIAFQGMSLHJU-IERKJGKXSA-N
XLogP4.34
TPSA70.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 54.34
H-Bond Donors ≤ 51
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 (4R,5R)-4-butoxy-2-(6-butoxy-2-fluoro-3-pyridinyl)-5-(butoxymethyl)oxolan-2-ol?
The IUPAC name of (4R,5R)-4-butoxy-2-(6-butoxy-2-fluoro-3-pyridinyl)-5-(butoxymethyl)oxolan-2-ol (CID 118618012) is (4R,5R)-4-butoxy-2-(6-butoxy-2-fluoro-3-pyridinyl)-5-(butoxymethyl)oxolan-2-ol.
What is the SMILES notation for (4R,5R)-4-butoxy-2-(6-butoxy-2-fluoro-3-pyridinyl)-5-(butoxymethyl)oxolan-2-ol?
The canonical SMILES for (4R,5R)-4-butoxy-2-(6-butoxy-2-fluoro-3-pyridinyl)-5-(butoxymethyl)oxolan-2-ol is CCCCOC[C@H]1OC(O)(c2ccc(OCCCC)nc2F)C[C@H]1OCCCC.
What is the InChIKey of (4R,5R)-4-butoxy-2-(6-butoxy-2-fluoro-3-pyridinyl)-5-(butoxymethyl)oxolan-2-ol?
The InChIKey is LOVIAFQGMSLHJU-IERKJGKXSA-N. The full InChI is InChI=1S/C22H36FNO5/c1-4-7-12-26-16-19-18(27-13-8-5-2)15-22(25,29-19)17-10-11-20(24-21(17)23)28-14-9-6-3/h10-11,18-19,25H,4-9,12-16H2,1-3H3/t18-,19-,22?/m1/s1.
What are the key properties of (4R,5R)-4-butoxy-2-(6-butoxy-2-fluoro-3-pyridinyl)-5-(butoxymethyl)oxolan-2-ol?
(4R,5R)-4-butoxy-2-(6-butoxy-2-fluoro-3-pyridinyl)-5-(butoxymethyl)oxolan-2-ol has a molecular weight of 413.53 g/mol, XLogP of 4.34, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-butoxy-2-(6-butoxy-2-fluoro-3-pyridinyl)-5-(butoxymethyl)oxolan-2-ol is sourced from PubChem (CID 118618012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).