[(2R)-4,5-diacetyloxy-2-(butoxymethyl)-4-(fluoromethyl)oxolan-3-yl] acetate

C16H25FO8 — CID 130425865

IUPAC[(2R)-4,5-diacetyloxy-2-(butoxymethyl)-4-(fluoromethyl)oxolan-3-yl] acetate
SMILESCCCCOC[C@H]1OC(OC(C)=O)C(CF)(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C16H25FO8/c1-5-6-7-21-8-13-14(22-10(2)18)16(9-17,25-12(4)20)15(24-13)23-11(3)19/h13-15H,5-9H2,1-4H3/t13-,14?,15?,16?/m1/s1
InChIKeyFVLUXFZONWWODY-JYLOXXHMSA-N
MW364.37 g/mol
LogP1.29
Rot. Bonds9

About [(2R)-4,5-diacetyloxy-2-(butoxymethyl)-4-(fluoromethyl)oxolan-3-yl] acetate

[(2R)-4,5-diacetyloxy-2-(butoxymethyl)-4-(fluoromethyl)oxolan-3-yl] acetate (PubChem CID 130425865) has the molecular formula C16H25FO8 and a molecular weight of 364.37 g/mol. Its IUPAC name is [(2R)-4,5-diacetyloxy-2-(butoxymethyl)-4-(fluoromethyl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R)-4,5-diacetyloxy-2-(butoxymethyl)-4-(fluoromethyl)oxolan-3-yl] acetate
PubChem CID130425865
Molecular FormulaC16H25FO8
Molecular Weight364.37 g/mol
Exact Mass364.15
IUPAC Name[(2R)-4,5-diacetyloxy-2-(butoxymethyl)-4-(fluoromethyl)oxolan-3-yl] acetate
SMILESCCCCOC[C@H]1OC(OC(C)=O)C(CF)(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C16H25FO8/c1-5-6-7-21-8-13-14(22-10(2)18)16(9-17,25-12(4)20)15(24-13)23-11(3)19/h13-15H,5-9H2,1-4H3/t13-,14?,15?,16?/m1/s1
InChIKeyFVLUXFZONWWODY-JYLOXXHMSA-N
XLogP1.29
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.37
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4S,5S)-3,4,5,6-tetraacetyloxy-5-(2-butoxyethoxymethyl)oxan-2-yl]methyl acetate
CID 90443558
(2R,3R,5R)-4-butoxy-5-(butoxymethyl)-3-fluoro-3-(fluoromethyl)oxolan-2-ol
CID 90339210
[(2S,3S,5R)-4-butoxy-5-(butoxymethyl)-3-fluorooxolan-2-yl] acetate
CID 90339252
[(3S,4S,5R,6R)-2,3-diacetyloxy-6-ethyl-5-methyl-3-(phenylmethoxymethyl)oxan-4-yl] acetate
CID 90441555
[(2S,4S,5R)-5-ethyl-3-fluoro-3-(fluoromethyl)-4-methyloxolan-2-yl] acetate
CID 122450193
[(2S)-3-(butoxymethyl)oxiran-2-yl]methanol
CID 89194716
[(2R,3R,4R,5S)-4-butoxy-2-(butoxymethyl)-5-methoxyoxan-3-yl] acetate
CID 100927783
[(2R,3R,4S)-4,5-diacetyloxy-3-butoxy-3-hydroxyoxolan-2-yl]methyl acetate
CID 123811631
1-[(2R,3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-3-(fluoromethyl)oxolan-2-yl]-4-methylpyrimidin-2-one
CID 118016696
[(2R,3R,4S,5R,6S)-4,5-diacetyl-3-acetyloxy-6-[dodecyl(dimethyl)silyl]oxy-4,5-dihydroxyoxan-2-yl]methyl acetate
CID 67146971
(3S,5S,6R)-2-(butoxymethyl)-4,5,6-trimethyloxan-3-ol
CID 167593044
1-butoxybutane;propan-2-one
CID 18424800

Frequently Asked Questions

What is the IUPAC name of [(2R)-4,5-diacetyloxy-2-(butoxymethyl)-4-(fluoromethyl)oxolan-3-yl] acetate?
The IUPAC name of [(2R)-4,5-diacetyloxy-2-(butoxymethyl)-4-(fluoromethyl)oxolan-3-yl] acetate (CID 130425865) is [(2R)-4,5-diacetyloxy-2-(butoxymethyl)-4-(fluoromethyl)oxolan-3-yl] acetate.
What is the SMILES notation for [(2R)-4,5-diacetyloxy-2-(butoxymethyl)-4-(fluoromethyl)oxolan-3-yl] acetate?
The canonical SMILES for [(2R)-4,5-diacetyloxy-2-(butoxymethyl)-4-(fluoromethyl)oxolan-3-yl] acetate is CCCCOC[C@H]1OC(OC(C)=O)C(CF)(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [(2R)-4,5-diacetyloxy-2-(butoxymethyl)-4-(fluoromethyl)oxolan-3-yl] acetate?
The InChIKey is FVLUXFZONWWODY-JYLOXXHMSA-N. The full InChI is InChI=1S/C16H25FO8/c1-5-6-7-21-8-13-14(22-10(2)18)16(9-17,25-12(4)20)15(24-13)23-11(3)19/h13-15H,5-9H2,1-4H3/t13-,14?,15?,16?/m1/s1.
What are the key properties of [(2R)-4,5-diacetyloxy-2-(butoxymethyl)-4-(fluoromethyl)oxolan-3-yl] acetate?
[(2R)-4,5-diacetyloxy-2-(butoxymethyl)-4-(fluoromethyl)oxolan-3-yl] acetate has a molecular weight of 364.37 g/mol, XLogP of 1.29, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4,5-diacetyloxy-2-(butoxymethyl)-4-(fluoromethyl)oxolan-3-yl] acetate is sourced from PubChem (CID 130425865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).