(4S,5R)-2-fluoro-3,4,5-trimethyl-6-(propoxymethyl)oxane

C12H23FO2 — CID 58241383

IUPAC(4S,5R)-2-fluoro-3,4,5-trimethyl-6-(propoxymethyl)oxane
SMILESCCCOCC1OC(F)C(C)[C@@H](C)[C@H]1C
InChIInChI=1S/C12H23FO2/c1-5-6-14-7-11-9(3)8(2)10(4)12(13)15-11/h8-12H,5-7H2,1-4H3/t8-,9+,10?,11?,12?/m0/s1
InChIKeyCALYTKUXRMSYRA-WJZAEVBBSA-N
MW218.31 g/mol
LogP3.02
Rot. Bonds4

About (4S,5R)-2-fluoro-3,4,5-trimethyl-6-(propoxymethyl)oxane

(4S,5R)-2-fluoro-3,4,5-trimethyl-6-(propoxymethyl)oxane (PubChem CID 58241383) has the molecular formula C12H23FO2 and a molecular weight of 218.31 g/mol. Its IUPAC name is (4S,5R)-2-fluoro-3,4,5-trimethyl-6-(propoxymethyl)oxane.

Molecular Properties

Compound Name(4S,5R)-2-fluoro-3,4,5-trimethyl-6-(propoxymethyl)oxane
PubChem CID58241383
Molecular FormulaC12H23FO2
Molecular Weight218.31 g/mol
Exact Mass218.17
IUPAC Name(4S,5R)-2-fluoro-3,4,5-trimethyl-6-(propoxymethyl)oxane
SMILESCCCOCC1OC(F)C(C)[C@@H](C)[C@H]1C
InChIInChI=1S/C12H23FO2/c1-5-6-14-7-11-9(3)8(2)10(4)12(13)15-11/h8-12H,5-7H2,1-4H3/t8-,9+,10?,11?,12?/m0/s1
InChIKeyCALYTKUXRMSYRA-WJZAEVBBSA-N
XLogP3.02
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.31
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (4S,5R)-2-fluoro-3,4,5-trimethyl-6-(propoxymethyl)oxane?
The IUPAC name of (4S,5R)-2-fluoro-3,4,5-trimethyl-6-(propoxymethyl)oxane (CID 58241383) is (4S,5R)-2-fluoro-3,4,5-trimethyl-6-(propoxymethyl)oxane.
What is the SMILES notation for (4S,5R)-2-fluoro-3,4,5-trimethyl-6-(propoxymethyl)oxane?
The canonical SMILES for (4S,5R)-2-fluoro-3,4,5-trimethyl-6-(propoxymethyl)oxane is CCCOCC1OC(F)C(C)[C@@H](C)[C@H]1C.
What is the InChIKey of (4S,5R)-2-fluoro-3,4,5-trimethyl-6-(propoxymethyl)oxane?
The InChIKey is CALYTKUXRMSYRA-WJZAEVBBSA-N. The full InChI is InChI=1S/C12H23FO2/c1-5-6-14-7-11-9(3)8(2)10(4)12(13)15-11/h8-12H,5-7H2,1-4H3/t8-,9+,10?,11?,12?/m0/s1.
What are the key properties of (4S,5R)-2-fluoro-3,4,5-trimethyl-6-(propoxymethyl)oxane?
(4S,5R)-2-fluoro-3,4,5-trimethyl-6-(propoxymethyl)oxane has a molecular weight of 218.31 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-2-fluoro-3,4,5-trimethyl-6-(propoxymethyl)oxane is sourced from PubChem (CID 58241383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).