3-[(3R,4R)-5-acetyloxy-2-(benzoyloxymethyl)-4-fluoro-4-methyloxolan-3-yl]benzoic acid

C22H21FO7 — CID 90860909

IUPAC3-[(3R,4R)-5-acetyloxy-2-(benzoyloxymethyl)-4-fluoro-4-methyloxolan-3-yl]benzoic acid
SMILESCC(=O)OC1OC(COC(=O)c2ccccc2)[C@@H](c2cccc(C(=O)O)c2)[C@@]1(C)F
InChIInChI=1S/C22H21FO7/c1-13(24)29-21-22(2,23)18(15-9-6-10-16(11-15)19(25)26)17(30-21)12-28-20(27)14-7-4-3-5-8-14/h3-11,17-18,21H,12H2,1-2H3,(H,25,26)/t17?,18-,21?,22-/m1/s1
InChIKeySOZJUTCCXDSLPM-KVCCMIQPSA-N
MW416.40 g/mol
LogP3.34
Rot. Bonds6

About 3-[(3R,4R)-5-acetyloxy-2-(benzoyloxymethyl)-4-fluoro-4-methyloxolan-3-yl]benzoic acid

3-[(3R,4R)-5-acetyloxy-2-(benzoyloxymethyl)-4-fluoro-4-methyloxolan-3-yl]benzoic acid (PubChem CID 90860909) has the molecular formula C22H21FO7 and a molecular weight of 416.40 g/mol. Its IUPAC name is 3-[(3R,4R)-5-acetyloxy-2-(benzoyloxymethyl)-4-fluoro-4-methyloxolan-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[(3R,4R)-5-acetyloxy-2-(benzoyloxymethyl)-4-fluoro-4-methyloxolan-3-yl]benzoic acid
PubChem CID90860909
Molecular FormulaC22H21FO7
Molecular Weight416.40 g/mol
Exact Mass416.13
IUPAC Name3-[(3R,4R)-5-acetyloxy-2-(benzoyloxymethyl)-4-fluoro-4-methyloxolan-3-yl]benzoic acid
SMILESCC(=O)OC1OC(COC(=O)c2ccccc2)[C@@H](c2cccc(C(=O)O)c2)[C@@]1(C)F
InChIInChI=1S/C22H21FO7/c1-13(24)29-21-22(2,23)18(15-9-6-10-16(11-15)19(25)26)17(30-21)12-28-20(27)14-7-4-3-5-8-14/h3-11,17-18,21H,12H2,1-2H3,(H,25,26)/t17?,18-,21?,22-/m1/s1
InChIKeySOZJUTCCXDSLPM-KVCCMIQPSA-N
XLogP3.34
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(3R,4R)-5-acetyloxy-2-(benzoyloxymethyl)-4-fluoro-4-methyloxolan-3-yl]benzoic acid with MolForge

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Related Compounds

[(2R,3R,4R,5R)-5-acetyloxy-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 90333374
[(2R,3R,4R,5R)-5-acetyloxy-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate
CID 68584454
[(2S,3S,4S)-5-acetyloxy-4-benzoyl-3-benzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate
CID 22896141
[(3S,4R,5R)-2-acetyloxy-5-(acetyloxymethyl)-4-fluoro-3-methyloxolan-3-yl] benzoate
CID 90246566
[(3R,4R,5R)-3-benzoyloxy-5-bromo-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 59583577
[(2R,3R,4R,5R)-3-benzoyloxy-5-bromo-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 53305815
(3-benzoyloxy-4-fluoro-4-methyl-5-methylsulfonyloxyoxolan-2-yl)methyl benzoate
CID 118930469
[(2R,3R,5R)-3,5-dibenzoyloxy-4,4-difluorooxolan-2-yl]methyl benzoate
CID 141214431
[(3aR,4R,6R,6aS)-2,2-dimethyl-4-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
CID 73056661
[(2S,3R,4R,5S)-4,5-diacetyloxy-3-(trifluoromethyl)oxolan-2-yl]methyl benzoate
CID 10810403
[3-(benzoyloxymethyl)oxiran-2-yl]methyl benzoate
CID 85086924
[(2S,3R,4R,5S)-5-acetyloxy-3,4-dihydroxyoxolan-2-yl]methyl benzoate
CID 22215551

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4R)-5-acetyloxy-2-(benzoyloxymethyl)-4-fluoro-4-methyloxolan-3-yl]benzoic acid?
The IUPAC name of 3-[(3R,4R)-5-acetyloxy-2-(benzoyloxymethyl)-4-fluoro-4-methyloxolan-3-yl]benzoic acid (CID 90860909) is 3-[(3R,4R)-5-acetyloxy-2-(benzoyloxymethyl)-4-fluoro-4-methyloxolan-3-yl]benzoic acid.
What is the SMILES notation for 3-[(3R,4R)-5-acetyloxy-2-(benzoyloxymethyl)-4-fluoro-4-methyloxolan-3-yl]benzoic acid?
The canonical SMILES for 3-[(3R,4R)-5-acetyloxy-2-(benzoyloxymethyl)-4-fluoro-4-methyloxolan-3-yl]benzoic acid is CC(=O)OC1OC(COC(=O)c2ccccc2)[C@@H](c2cccc(C(=O)O)c2)[C@@]1(C)F.
What is the InChIKey of 3-[(3R,4R)-5-acetyloxy-2-(benzoyloxymethyl)-4-fluoro-4-methyloxolan-3-yl]benzoic acid?
The InChIKey is SOZJUTCCXDSLPM-KVCCMIQPSA-N. The full InChI is InChI=1S/C22H21FO7/c1-13(24)29-21-22(2,23)18(15-9-6-10-16(11-15)19(25)26)17(30-21)12-28-20(27)14-7-4-3-5-8-14/h3-11,17-18,21H,12H2,1-2H3,(H,25,26)/t17?,18-,21?,22-/m1/s1.
What are the key properties of 3-[(3R,4R)-5-acetyloxy-2-(benzoyloxymethyl)-4-fluoro-4-methyloxolan-3-yl]benzoic acid?
3-[(3R,4R)-5-acetyloxy-2-(benzoyloxymethyl)-4-fluoro-4-methyloxolan-3-yl]benzoic acid has a molecular weight of 416.40 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4R)-5-acetyloxy-2-(benzoyloxymethyl)-4-fluoro-4-methyloxolan-3-yl]benzoic acid is sourced from PubChem (CID 90860909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).