1-ethoxy-1-(5-ethoxy-5-fluoro-3-methoxy-4-phenylsulfanylpentan-2-yl)oxy-3-methoxypentan-2-ol

C22H37FO6S — CID 89390644

IUPAC1-ethoxy-1-(5-ethoxy-5-fluoro-3-methoxy-4-phenylsulfanylpentan-2-yl)oxy-3-methoxypentan-2-ol
SMILESCCOC(F)C(Sc1ccccc1)C(OC)C(C)OC(OCC)C(O)C(CC)OC
InChIInChI=1S/C22H37FO6S/c1-7-17(25-5)18(24)22(28-9-3)29-15(4)19(26-6)20(21(23)27-8-2)30-16-13-11-10-12-14-16/h10-15,17-22,24H,7-9H2,1-6H3
InChIKeyMCLABKHCYRFWNM-UHFFFAOYSA-N
MW448.60 g/mol
LogP4.05
Rot. Bonds16

About 1-ethoxy-1-(5-ethoxy-5-fluoro-3-methoxy-4-phenylsulfanylpentan-2-yl)oxy-3-methoxypentan-2-ol

1-ethoxy-1-(5-ethoxy-5-fluoro-3-methoxy-4-phenylsulfanylpentan-2-yl)oxy-3-methoxypentan-2-ol (PubChem CID 89390644) has the molecular formula C22H37FO6S and a molecular weight of 448.60 g/mol. Its IUPAC name is 1-ethoxy-1-(5-ethoxy-5-fluoro-3-methoxy-4-phenylsulfanylpentan-2-yl)oxy-3-methoxypentan-2-ol.

Molecular Properties

Compound Name1-ethoxy-1-(5-ethoxy-5-fluoro-3-methoxy-4-phenylsulfanylpentan-2-yl)oxy-3-methoxypentan-2-ol
PubChem CID89390644
Molecular FormulaC22H37FO6S
Molecular Weight448.60 g/mol
Exact Mass448.23
IUPAC Name1-ethoxy-1-(5-ethoxy-5-fluoro-3-methoxy-4-phenylsulfanylpentan-2-yl)oxy-3-methoxypentan-2-ol
SMILESCCOC(F)C(Sc1ccccc1)C(OC)C(C)OC(OCC)C(O)C(CC)OC
InChIInChI=1S/C22H37FO6S/c1-7-17(25-5)18(24)22(28-9-3)29-15(4)19(26-6)20(21(23)27-8-2)30-16-13-11-10-12-14-16/h10-15,17-22,24H,7-9H2,1-6H3
InChIKeyMCLABKHCYRFWNM-UHFFFAOYSA-N
XLogP4.05
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.60
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-1-(5-ethoxy-5-fluoro-3-methoxy-4-phenylsulfanylpentan-2-yl)oxy-3-methoxypentan-2-ol?
The IUPAC name of 1-ethoxy-1-(5-ethoxy-5-fluoro-3-methoxy-4-phenylsulfanylpentan-2-yl)oxy-3-methoxypentan-2-ol (CID 89390644) is 1-ethoxy-1-(5-ethoxy-5-fluoro-3-methoxy-4-phenylsulfanylpentan-2-yl)oxy-3-methoxypentan-2-ol.
What is the SMILES notation for 1-ethoxy-1-(5-ethoxy-5-fluoro-3-methoxy-4-phenylsulfanylpentan-2-yl)oxy-3-methoxypentan-2-ol?
The canonical SMILES for 1-ethoxy-1-(5-ethoxy-5-fluoro-3-methoxy-4-phenylsulfanylpentan-2-yl)oxy-3-methoxypentan-2-ol is CCOC(F)C(Sc1ccccc1)C(OC)C(C)OC(OCC)C(O)C(CC)OC.
What is the InChIKey of 1-ethoxy-1-(5-ethoxy-5-fluoro-3-methoxy-4-phenylsulfanylpentan-2-yl)oxy-3-methoxypentan-2-ol?
The InChIKey is MCLABKHCYRFWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37FO6S/c1-7-17(25-5)18(24)22(28-9-3)29-15(4)19(26-6)20(21(23)27-8-2)30-16-13-11-10-12-14-16/h10-15,17-22,24H,7-9H2,1-6H3.
What are the key properties of 1-ethoxy-1-(5-ethoxy-5-fluoro-3-methoxy-4-phenylsulfanylpentan-2-yl)oxy-3-methoxypentan-2-ol?
1-ethoxy-1-(5-ethoxy-5-fluoro-3-methoxy-4-phenylsulfanylpentan-2-yl)oxy-3-methoxypentan-2-ol has a molecular weight of 448.60 g/mol, XLogP of 4.05, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-1-(5-ethoxy-5-fluoro-3-methoxy-4-phenylsulfanylpentan-2-yl)oxy-3-methoxypentan-2-ol is sourced from PubChem (CID 89390644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).