(3R,4S,5R)-3,4-dibutoxy-5-ethyl-5-(fluoromethyl)oxolan-2-one

C15H27FO4 — CID 162187006

IUPAC(3R,4S,5R)-3,4-dibutoxy-5-ethyl-5-(fluoromethyl)oxolan-2-one
SMILESCCCCO[C@H]1C(=O)O[C@@](CC)(CF)[C@H]1OCCCC
InChIInChI=1S/C15H27FO4/c1-4-7-9-18-12-13(19-10-8-5-2)15(6-3,11-16)20-14(12)17/h12-13H,4-11H2,1-3H3/t12-,13+,15+/m1/s1
InChIKeyZPUBIJVUSOBXCT-IPYPFGDCSA-N
MW290.37 g/mol
LogP3.03
Rot. Bonds10

About (3R,4S,5R)-3,4-dibutoxy-5-ethyl-5-(fluoromethyl)oxolan-2-one

(3R,4S,5R)-3,4-dibutoxy-5-ethyl-5-(fluoromethyl)oxolan-2-one (PubChem CID 162187006) has the molecular formula C15H27FO4 and a molecular weight of 290.37 g/mol. Its IUPAC name is (3R,4S,5R)-3,4-dibutoxy-5-ethyl-5-(fluoromethyl)oxolan-2-one.

Molecular Properties

Compound Name(3R,4S,5R)-3,4-dibutoxy-5-ethyl-5-(fluoromethyl)oxolan-2-one
PubChem CID162187006
Molecular FormulaC15H27FO4
Molecular Weight290.37 g/mol
Exact Mass290.19
IUPAC Name(3R,4S,5R)-3,4-dibutoxy-5-ethyl-5-(fluoromethyl)oxolan-2-one
SMILESCCCCO[C@H]1C(=O)O[C@@](CC)(CF)[C@H]1OCCCC
InChIInChI=1S/C15H27FO4/c1-4-7-9-18-12-13(19-10-8-5-2)15(6-3,11-16)20-14(12)17/h12-13H,4-11H2,1-3H3/t12-,13+,15+/m1/s1
InChIKeyZPUBIJVUSOBXCT-IPYPFGDCSA-N
XLogP3.03
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 53.03
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 (3R,4S,5R)-3,4-dibutoxy-5-ethyl-5-(fluoromethyl)oxolan-2-one?
The IUPAC name of (3R,4S,5R)-3,4-dibutoxy-5-ethyl-5-(fluoromethyl)oxolan-2-one (CID 162187006) is (3R,4S,5R)-3,4-dibutoxy-5-ethyl-5-(fluoromethyl)oxolan-2-one.
What is the SMILES notation for (3R,4S,5R)-3,4-dibutoxy-5-ethyl-5-(fluoromethyl)oxolan-2-one?
The canonical SMILES for (3R,4S,5R)-3,4-dibutoxy-5-ethyl-5-(fluoromethyl)oxolan-2-one is CCCCO[C@H]1C(=O)O[C@@](CC)(CF)[C@H]1OCCCC.
What is the InChIKey of (3R,4S,5R)-3,4-dibutoxy-5-ethyl-5-(fluoromethyl)oxolan-2-one?
The InChIKey is ZPUBIJVUSOBXCT-IPYPFGDCSA-N. The full InChI is InChI=1S/C15H27FO4/c1-4-7-9-18-12-13(19-10-8-5-2)15(6-3,11-16)20-14(12)17/h12-13H,4-11H2,1-3H3/t12-,13+,15+/m1/s1.
What are the key properties of (3R,4S,5R)-3,4-dibutoxy-5-ethyl-5-(fluoromethyl)oxolan-2-one?
(3R,4S,5R)-3,4-dibutoxy-5-ethyl-5-(fluoromethyl)oxolan-2-one has a molecular weight of 290.37 g/mol, XLogP of 3.03, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-3,4-dibutoxy-5-ethyl-5-(fluoromethyl)oxolan-2-one is sourced from PubChem (CID 162187006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).