[(2S,3S,5R)-4-butoxy-5-(butoxymethyl)-3-fluorooxolan-2-yl] acetate

C15H27FO5 — CID 90339252

IUPAC[(2S,3S,5R)-4-butoxy-5-(butoxymethyl)-3-fluorooxolan-2-yl] acetate
SMILESCCCCOC[C@H]1O[C@@H](OC(C)=O)[C@@H](F)C1OCCCC
InChIInChI=1S/C15H27FO5/c1-4-6-8-18-10-12-14(19-9-7-5-2)13(16)15(21-12)20-11(3)17/h12-15H,4-10H2,1-3H3/t12-,13+,14?,15-/m1/s1
InChIKeyCSNQPNPPUQWWBS-IZGVIRRGSA-N
MW306.37 g/mol
LogP2.61
Rot. Bonds10

About [(2S,3S,5R)-4-butoxy-5-(butoxymethyl)-3-fluorooxolan-2-yl] acetate

[(2S,3S,5R)-4-butoxy-5-(butoxymethyl)-3-fluorooxolan-2-yl] acetate (PubChem CID 90339252) has the molecular formula C15H27FO5 and a molecular weight of 306.37 g/mol. Its IUPAC name is [(2S,3S,5R)-4-butoxy-5-(butoxymethyl)-3-fluorooxolan-2-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,5R)-4-butoxy-5-(butoxymethyl)-3-fluorooxolan-2-yl] acetate
PubChem CID90339252
Molecular FormulaC15H27FO5
Molecular Weight306.37 g/mol
Exact Mass306.18
IUPAC Name[(2S,3S,5R)-4-butoxy-5-(butoxymethyl)-3-fluorooxolan-2-yl] acetate
SMILESCCCCOC[C@H]1O[C@@H](OC(C)=O)[C@@H](F)C1OCCCC
InChIInChI=1S/C15H27FO5/c1-4-6-8-18-10-12-14(19-9-7-5-2)13(16)15(21-12)20-11(3)17/h12-15H,4-10H2,1-3H3/t12-,13+,14?,15-/m1/s1
InChIKeyCSNQPNPPUQWWBS-IZGVIRRGSA-N
XLogP2.61
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5S)-4-butoxy-2-(butoxymethyl)-5-methoxyoxan-3-yl] acetate
CID 100927783
[(2R,3S)-5-acetyloxy-2-ethyl-4-fluorooxolan-3-yl] acetate
CID 58049083
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-butoxyoxan-2-yl]methyl acetate
CID 10024165
[(2R,3R,4S,6S)-3,4,6-triacetyloxy-5-(18F)fluorooxan-2-yl]methyl acetate
CID 11068051
3,4-dibutoxy-5-(butoxymethyl)oxolan-2-ol
CID 77157010
(3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)oxolan-2-ol
CID 66641660
[(3S,4R,5R,6R)-2-acetyloxy-4-butoxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
CID 118900715
[(2R,3S,4S,5R,6R)-3-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate
CID 70185856
[(3R,4S,5S,6R)-3-fluoro-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] acetate
CID 102459896
(2R,3S,4R,5S)-3-butoxy-2-(butoxymethyl)-5-methoxy-4-methyloxolane
CID 71048290
(2R,3R,4S,5R,6R,7R)-5,6-dibutoxy-7-(butoxymethyl)-2-methoxyoxepane-3,4-diol
CID 71171695
[(2S,4S,5R)-4,5-dibutoxy-2-[(2R,4S,5R)-3-butoxy-2,5-dimethyl-6-(phenylmethoxymethyl)oxan-4-yl]oxy-6-(butoxymethyl)oxan-3-yl] acetate
CID 167554070

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5R)-4-butoxy-5-(butoxymethyl)-3-fluorooxolan-2-yl] acetate?
The IUPAC name of [(2S,3S,5R)-4-butoxy-5-(butoxymethyl)-3-fluorooxolan-2-yl] acetate (CID 90339252) is [(2S,3S,5R)-4-butoxy-5-(butoxymethyl)-3-fluorooxolan-2-yl] acetate.
What is the SMILES notation for [(2S,3S,5R)-4-butoxy-5-(butoxymethyl)-3-fluorooxolan-2-yl] acetate?
The canonical SMILES for [(2S,3S,5R)-4-butoxy-5-(butoxymethyl)-3-fluorooxolan-2-yl] acetate is CCCCOC[C@H]1O[C@@H](OC(C)=O)[C@@H](F)C1OCCCC.
What is the InChIKey of [(2S,3S,5R)-4-butoxy-5-(butoxymethyl)-3-fluorooxolan-2-yl] acetate?
The InChIKey is CSNQPNPPUQWWBS-IZGVIRRGSA-N. The full InChI is InChI=1S/C15H27FO5/c1-4-6-8-18-10-12-14(19-9-7-5-2)13(16)15(21-12)20-11(3)17/h12-15H,4-10H2,1-3H3/t12-,13+,14?,15-/m1/s1.
What are the key properties of [(2S,3S,5R)-4-butoxy-5-(butoxymethyl)-3-fluorooxolan-2-yl] acetate?
[(2S,3S,5R)-4-butoxy-5-(butoxymethyl)-3-fluorooxolan-2-yl] acetate has a molecular weight of 306.37 g/mol, XLogP of 2.61, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5R)-4-butoxy-5-(butoxymethyl)-3-fluorooxolan-2-yl] acetate is sourced from PubChem (CID 90339252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).