[(3R,4R,5R)-4-butoxy-3-fluoro-5-(trifluoromethyl)-5-(trityloxymethyl)oxolan-2-yl] acetate

C31H32F4O5 — CID 118596063

IUPAC[(3R,4R,5R)-4-butoxy-3-fluoro-5-(trifluoromethyl)-5-(trityloxymethyl)oxolan-2-yl] acetate
SMILESCCCCO[C@H]1[C@@H](F)C(OC(C)=O)O[C@@]1(COC(c1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)F
InChIInChI=1S/C31H32F4O5/c1-3-4-20-37-27-26(32)28(39-22(2)36)40-29(27,31(33,34)35)21-38-30(23-14-8-5-9-15-23,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-19,26-28H,3-4,20-21H2,1-2H3/t26-,27+,28?,29-/m1/s1
InChIKeyFGYRHIKBUQYDID-WAAVWZAJSA-N
MW560.58 g/mol
LogP6.74
Rot. Bonds11

About [(3R,4R,5R)-4-butoxy-3-fluoro-5-(trifluoromethyl)-5-(trityloxymethyl)oxolan-2-yl] acetate

[(3R,4R,5R)-4-butoxy-3-fluoro-5-(trifluoromethyl)-5-(trityloxymethyl)oxolan-2-yl] acetate (PubChem CID 118596063) has the molecular formula C31H32F4O5 and a molecular weight of 560.58 g/mol. Its IUPAC name is [(3R,4R,5R)-4-butoxy-3-fluoro-5-(trifluoromethyl)-5-(trityloxymethyl)oxolan-2-yl] acetate.

Molecular Properties

Compound Name[(3R,4R,5R)-4-butoxy-3-fluoro-5-(trifluoromethyl)-5-(trityloxymethyl)oxolan-2-yl] acetate
PubChem CID118596063
Molecular FormulaC31H32F4O5
Molecular Weight560.58 g/mol
Exact Mass560.22
IUPAC Name[(3R,4R,5R)-4-butoxy-3-fluoro-5-(trifluoromethyl)-5-(trityloxymethyl)oxolan-2-yl] acetate
SMILESCCCCO[C@H]1[C@@H](F)C(OC(C)=O)O[C@@]1(COC(c1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)F
InChIInChI=1S/C31H32F4O5/c1-3-4-20-37-27-26(32)28(39-22(2)36)40-29(27,31(33,34)35)21-38-30(23-14-8-5-9-15-23,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-19,26-28H,3-4,20-21H2,1-2H3/t26-,27+,28?,29-/m1/s1
InChIKeyFGYRHIKBUQYDID-WAAVWZAJSA-N
XLogP6.74
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.58
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3R,4R,5R,6R)-4,5-diacetyloxy-6-hydroxy-6-(trityloxymethyl)oxan-3-yl] acetate
CID 171126987
[(2S,5R)-2-acetyloxy-4-butoxy-5-(butoxymethyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxolan-3-yl] acetate
CID 70658574
(2R,3R,4S,5R)-2-decoxy-5-(trityloxymethyl)oxolane-3,4-diol
CID 153365555
[(3S)-3-acetyloxy-6-hydroxy-2-(trityloxymethyl)oxan-4-yl] acetate
CID 171125559
[(2R,3S,4S,5R,6S)-4,5,6-triacetyloxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 12897868
[diphenyl-[(2R,3R,4R,5R)-2,3,4,5-tetrabutoxy-6-trityloxyhexoxy]methyl]benzene
CID 90296827
3,4-dioctoxy-5-(trityloxymethyl)oxolan-2-ol
CID 171123112
[(2S,3S,5R)-4-butoxy-5-(butoxymethyl)-3-fluorooxolan-2-yl] acetate
CID 90339252
[(1R,2R,3R,4R)-2,3-dihydroxy-4-(trityloxymethyl)cyclopentyl] acetate
CID 10025805
[3,4-diacetyloxy-5-(acetyloxymethyl)-5-[3,4-diacetyloxy-5-hydroxy-6-(trityloxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl acetate
CID 540714
[(2S,3R,4S)-2-acetyloxy-4-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-3-yl] acetate
CID 23244298
[(3R,6R)-4,5-diacetyloxy-6-hydroxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 171123435

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5R)-4-butoxy-3-fluoro-5-(trifluoromethyl)-5-(trityloxymethyl)oxolan-2-yl] acetate?
The IUPAC name of [(3R,4R,5R)-4-butoxy-3-fluoro-5-(trifluoromethyl)-5-(trityloxymethyl)oxolan-2-yl] acetate (CID 118596063) is [(3R,4R,5R)-4-butoxy-3-fluoro-5-(trifluoromethyl)-5-(trityloxymethyl)oxolan-2-yl] acetate.
What is the SMILES notation for [(3R,4R,5R)-4-butoxy-3-fluoro-5-(trifluoromethyl)-5-(trityloxymethyl)oxolan-2-yl] acetate?
The canonical SMILES for [(3R,4R,5R)-4-butoxy-3-fluoro-5-(trifluoromethyl)-5-(trityloxymethyl)oxolan-2-yl] acetate is CCCCO[C@H]1[C@@H](F)C(OC(C)=O)O[C@@]1(COC(c1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)F.
What is the InChIKey of [(3R,4R,5R)-4-butoxy-3-fluoro-5-(trifluoromethyl)-5-(trityloxymethyl)oxolan-2-yl] acetate?
The InChIKey is FGYRHIKBUQYDID-WAAVWZAJSA-N. The full InChI is InChI=1S/C31H32F4O5/c1-3-4-20-37-27-26(32)28(39-22(2)36)40-29(27,31(33,34)35)21-38-30(23-14-8-5-9-15-23,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-19,26-28H,3-4,20-21H2,1-2H3/t26-,27+,28?,29-/m1/s1.
What are the key properties of [(3R,4R,5R)-4-butoxy-3-fluoro-5-(trifluoromethyl)-5-(trityloxymethyl)oxolan-2-yl] acetate?
[(3R,4R,5R)-4-butoxy-3-fluoro-5-(trifluoromethyl)-5-(trityloxymethyl)oxolan-2-yl] acetate has a molecular weight of 560.58 g/mol, XLogP of 6.74, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R,5R)-4-butoxy-3-fluoro-5-(trifluoromethyl)-5-(trityloxymethyl)oxolan-2-yl] acetate is sourced from PubChem (CID 118596063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).