[(3S,4R,5R)-2-acetyloxy-5-(acetyloxymethyl)-4-fluoro-3-methyloxolan-3-yl] benzoate

C17H19FO7 — CID 90246566

IUPAC[(3S,4R,5R)-2-acetyloxy-5-(acetyloxymethyl)-4-fluoro-3-methyloxolan-3-yl] benzoate
SMILESCC(=O)OC[C@H]1OC(OC(C)=O)[C@](C)(OC(=O)c2ccccc2)[C@@H]1F
InChIInChI=1S/C17H19FO7/c1-10(19)22-9-13-14(18)17(3,16(24-13)23-11(2)20)25-15(21)12-7-5-4-6-8-12/h4-8,13-14,16H,9H2,1-3H3/t13-,14-,16?,17-/m1/s1
InChIKeyCOJJMMCQDIXEJG-DQZYOXILSA-N
MW354.33 g/mol
LogP1.79
Rot. Bonds5

About [(3S,4R,5R)-2-acetyloxy-5-(acetyloxymethyl)-4-fluoro-3-methyloxolan-3-yl] benzoate

[(3S,4R,5R)-2-acetyloxy-5-(acetyloxymethyl)-4-fluoro-3-methyloxolan-3-yl] benzoate (PubChem CID 90246566) has the molecular formula C17H19FO7 and a molecular weight of 354.33 g/mol. Its IUPAC name is [(3S,4R,5R)-2-acetyloxy-5-(acetyloxymethyl)-4-fluoro-3-methyloxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(3S,4R,5R)-2-acetyloxy-5-(acetyloxymethyl)-4-fluoro-3-methyloxolan-3-yl] benzoate
PubChem CID90246566
Molecular FormulaC17H19FO7
Molecular Weight354.33 g/mol
Exact Mass354.11
IUPAC Name[(3S,4R,5R)-2-acetyloxy-5-(acetyloxymethyl)-4-fluoro-3-methyloxolan-3-yl] benzoate
SMILESCC(=O)OC[C@H]1OC(OC(C)=O)[C@](C)(OC(=O)c2ccccc2)[C@@H]1F
InChIInChI=1S/C17H19FO7/c1-10(19)22-9-13-14(18)17(3,16(24-13)23-11(2)20)25-15(21)12-7-5-4-6-8-12/h4-8,13-14,16H,9H2,1-3H3/t13-,14-,16?,17-/m1/s1
InChIKeyCOJJMMCQDIXEJG-DQZYOXILSA-N
XLogP1.79
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5R)-5-acetyloxy-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate
CID 68584454
[(3R,5S)-3,4,5-tribenzoyloxy-4-methyloxolan-2-yl]methyl benzoate
CID 91324397
[(2R,3R,4R,5R)-5-acetyloxy-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 90333374
[(2R,4R,5R)-2-acetyloxy-5-(acetyloxymethyl)-4-benzoyloxy-4-methyloxolan-3-yl] benzoate
CID 134864803
[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl] benzoate
CID 70004988
[(2S,3S,4S)-5-acetyloxy-4-benzoyl-3-benzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate
CID 22896141
3-[(3R,4R)-5-acetyloxy-2-(benzoyloxymethyl)-4-fluoro-4-methyloxolan-3-yl]benzoic acid
CID 90860909
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] benzoate
CID 12900809
[(2S,3R,4S,5R,6S)-6-acetyloxy-2-(acetyloxymethyl)-4,5-dibenzoyloxyoxan-3-yl] benzoate
CID 167099181
[(2R,3R,4S,5S,6R)-5,6-diacetyloxy-2-(acetyloxymethyl)-4-benzoyloxyoxan-3-yl] benzoate
CID 11237618
[(2S,3S,4S)-5-acetyloxy-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
CID 70023780
[(2R,3R,4R)-4,5-dibenzoyloxy-4-(deuteriomethyl)-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 141094004

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5R)-2-acetyloxy-5-(acetyloxymethyl)-4-fluoro-3-methyloxolan-3-yl] benzoate?
The IUPAC name of [(3S,4R,5R)-2-acetyloxy-5-(acetyloxymethyl)-4-fluoro-3-methyloxolan-3-yl] benzoate (CID 90246566) is [(3S,4R,5R)-2-acetyloxy-5-(acetyloxymethyl)-4-fluoro-3-methyloxolan-3-yl] benzoate.
What is the SMILES notation for [(3S,4R,5R)-2-acetyloxy-5-(acetyloxymethyl)-4-fluoro-3-methyloxolan-3-yl] benzoate?
The canonical SMILES for [(3S,4R,5R)-2-acetyloxy-5-(acetyloxymethyl)-4-fluoro-3-methyloxolan-3-yl] benzoate is CC(=O)OC[C@H]1OC(OC(C)=O)[C@](C)(OC(=O)c2ccccc2)[C@@H]1F.
What is the InChIKey of [(3S,4R,5R)-2-acetyloxy-5-(acetyloxymethyl)-4-fluoro-3-methyloxolan-3-yl] benzoate?
The InChIKey is COJJMMCQDIXEJG-DQZYOXILSA-N. The full InChI is InChI=1S/C17H19FO7/c1-10(19)22-9-13-14(18)17(3,16(24-13)23-11(2)20)25-15(21)12-7-5-4-6-8-12/h4-8,13-14,16H,9H2,1-3H3/t13-,14-,16?,17-/m1/s1.
What are the key properties of [(3S,4R,5R)-2-acetyloxy-5-(acetyloxymethyl)-4-fluoro-3-methyloxolan-3-yl] benzoate?
[(3S,4R,5R)-2-acetyloxy-5-(acetyloxymethyl)-4-fluoro-3-methyloxolan-3-yl] benzoate has a molecular weight of 354.33 g/mol, XLogP of 1.79, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5R)-2-acetyloxy-5-(acetyloxymethyl)-4-fluoro-3-methyloxolan-3-yl] benzoate is sourced from PubChem (CID 90246566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).