(2S,3S,4S,6R)-4-fluoro-3-methyl-2-pentyl-6-(2-phenylethyl)oxane

C19H29FO — CID 101396581

IUPAC(2S,3S,4S,6R)-4-fluoro-3-methyl-2-pentyl-6-(2-phenylethyl)oxane
SMILESCCCCC[C@@H]1O[C@H](CCc2ccccc2)C[C@H](F)[C@H]1C
InChIInChI=1S/C19H29FO/c1-3-4-6-11-19-15(2)18(20)14-17(21-19)13-12-16-9-7-5-8-10-16/h5,7-10,15,17-19H,3-4,6,11-14H2,1-2H3/t15-,17-,18+,19+/m1/s1
InChIKeyBAVBAAQCTWFHFO-YSHGAJCASA-N
MW292.44 g/mol
LogP5.33
Rot. Bonds7

About (2S,3S,4S,6R)-4-fluoro-3-methyl-2-pentyl-6-(2-phenylethyl)oxane

(2S,3S,4S,6R)-4-fluoro-3-methyl-2-pentyl-6-(2-phenylethyl)oxane (PubChem CID 101396581) has the molecular formula C19H29FO and a molecular weight of 292.44 g/mol. Its IUPAC name is (2S,3S,4S,6R)-4-fluoro-3-methyl-2-pentyl-6-(2-phenylethyl)oxane.

Molecular Properties

Compound Name(2S,3S,4S,6R)-4-fluoro-3-methyl-2-pentyl-6-(2-phenylethyl)oxane
PubChem CID101396581
Molecular FormulaC19H29FO
Molecular Weight292.44 g/mol
Exact Mass292.22
IUPAC Name(2S,3S,4S,6R)-4-fluoro-3-methyl-2-pentyl-6-(2-phenylethyl)oxane
SMILESCCCCC[C@@H]1O[C@H](CCc2ccccc2)C[C@H](F)[C@H]1C
InChIInChI=1S/C19H29FO/c1-3-4-6-11-19-15(2)18(20)14-17(21-19)13-12-16-9-7-5-8-10-16/h5,7-10,15,17-19H,3-4,6,11-14H2,1-2H3/t15-,17-,18+,19+/m1/s1
InChIKeyBAVBAAQCTWFHFO-YSHGAJCASA-N
XLogP5.33
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.44
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (2S,3S,4S,6R)-4-fluoro-3-methyl-2-pentyl-6-(2-phenylethyl)oxane?
The IUPAC name of (2S,3S,4S,6R)-4-fluoro-3-methyl-2-pentyl-6-(2-phenylethyl)oxane (CID 101396581) is (2S,3S,4S,6R)-4-fluoro-3-methyl-2-pentyl-6-(2-phenylethyl)oxane.
What is the SMILES notation for (2S,3S,4S,6R)-4-fluoro-3-methyl-2-pentyl-6-(2-phenylethyl)oxane?
The canonical SMILES for (2S,3S,4S,6R)-4-fluoro-3-methyl-2-pentyl-6-(2-phenylethyl)oxane is CCCCC[C@@H]1O[C@H](CCc2ccccc2)C[C@H](F)[C@H]1C.
What is the InChIKey of (2S,3S,4S,6R)-4-fluoro-3-methyl-2-pentyl-6-(2-phenylethyl)oxane?
The InChIKey is BAVBAAQCTWFHFO-YSHGAJCASA-N. The full InChI is InChI=1S/C19H29FO/c1-3-4-6-11-19-15(2)18(20)14-17(21-19)13-12-16-9-7-5-8-10-16/h5,7-10,15,17-19H,3-4,6,11-14H2,1-2H3/t15-,17-,18+,19+/m1/s1.
What are the key properties of (2S,3S,4S,6R)-4-fluoro-3-methyl-2-pentyl-6-(2-phenylethyl)oxane?
(2S,3S,4S,6R)-4-fluoro-3-methyl-2-pentyl-6-(2-phenylethyl)oxane has a molecular weight of 292.44 g/mol, XLogP of 5.33, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,6R)-4-fluoro-3-methyl-2-pentyl-6-(2-phenylethyl)oxane is sourced from PubChem (CID 101396581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).