[(1R,4S,5S)-3-acetyloxy-4-benzoyloxy-5-fluoro-2-oxabicyclo[3.1.0]hexan-6-yl] benzoate

C21H17FO7 — CID 156571665

IUPAC[(1R,4S,5S)-3-acetyloxy-4-benzoyloxy-5-fluoro-2-oxabicyclo[3.1.0]hexan-6-yl] benzoate
SMILESCC(=O)OC1O[C@@H]2C(OC(=O)c3ccccc3)[C@]2(F)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C21H17FO7/c1-12(23)26-20-17(28-19(25)14-10-6-3-7-11-14)21(22)15(16(21)29-20)27-18(24)13-8-4-2-5-9-13/h2-11,15-17,20H,1H3/t15?,16-,17+,20?,21-/m1/s1
InChIKeyMNQQHQGWTJKPFA-WVGKWOERSA-N
MW400.36 g/mol
LogP2.45
Rot. Bonds5

About [(1R,4S,5S)-3-acetyloxy-4-benzoyloxy-5-fluoro-2-oxabicyclo[3.1.0]hexan-6-yl] benzoate

[(1R,4S,5S)-3-acetyloxy-4-benzoyloxy-5-fluoro-2-oxabicyclo[3.1.0]hexan-6-yl] benzoate (PubChem CID 156571665) has the molecular formula C21H17FO7 and a molecular weight of 400.36 g/mol. Its IUPAC name is [(1R,4S,5S)-3-acetyloxy-4-benzoyloxy-5-fluoro-2-oxabicyclo[3.1.0]hexan-6-yl] benzoate.

Molecular Properties

Compound Name[(1R,4S,5S)-3-acetyloxy-4-benzoyloxy-5-fluoro-2-oxabicyclo[3.1.0]hexan-6-yl] benzoate
PubChem CID156571665
Molecular FormulaC21H17FO7
Molecular Weight400.36 g/mol
Exact Mass400.10
IUPAC Name[(1R,4S,5S)-3-acetyloxy-4-benzoyloxy-5-fluoro-2-oxabicyclo[3.1.0]hexan-6-yl] benzoate
SMILESCC(=O)OC1O[C@@H]2C(OC(=O)c3ccccc3)[C@]2(F)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C21H17FO7/c1-12(23)26-20-17(28-19(25)14-10-6-3-7-11-14)21(22)15(16(21)29-20)27-18(24)13-8-4-2-5-9-13/h2-11,15-17,20H,1H3/t15?,16-,17+,20?,21-/m1/s1
InChIKeyMNQQHQGWTJKPFA-WVGKWOERSA-N
XLogP2.45
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R,4S,5S)-3-acetyloxy-4-benzoyloxy-5-fluoro-2-oxabicyclo[3.1.0]hexan-6-yl] benzoate with MolForge

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Related Compounds

[(2S)-4,5-diacetyloxy-2-benzoyloxyoxolan-3-yl] benzoate
CID 58625785
[(3aR,4S,6R,6aS)-6-acetyloxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate
CID 11771621
[(2R,4R,5R)-2-acetyloxy-5-(acetyloxymethyl)-4-benzoyloxy-4-methyloxolan-3-yl] benzoate
CID 134864803
[(2R,3R,4R,5R)-5-acetyloxy-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 90333374
[(2R,3R,4R)-5-acetyloxy-3,4-dibenzoyloxy-3-ethynyloxolan-2-yl]methyl benzoate
CID 18660675
[(2R,3R,4R,5R)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl] 2-methylbenzoate
CID 67432504
[(2R,4S)-5-acetyloxy-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate
CID 159107500
[(2R,3R,4R)-5-acetyloxy-4-benzoyloxy-2-ethyloxolan-3-yl] benzoate
CID 170041809
[(2R,3R,4S,6R)-2-acetyloxy-3-benzoyloxy-6-methyloxan-4-yl] benzoate
CID 67552808
3-[(2R,3R,4R,5R)-3-benzoyloxy-5-bromo-4-fluoro-4-methyloxolan-2-yl]-2-methylbenzoic acid
CID 90962548
3-[(2R,3R,4R)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]-2-methylbenzoic acid
CID 91323170
[(2S,3S,4S)-5-acetyloxy-3-benzoyloxy-4-fluorooxolan-2-yl]methyl benzoate
CID 70023780

Frequently Asked Questions

What is the IUPAC name of [(1R,4S,5S)-3-acetyloxy-4-benzoyloxy-5-fluoro-2-oxabicyclo[3.1.0]hexan-6-yl] benzoate?
The IUPAC name of [(1R,4S,5S)-3-acetyloxy-4-benzoyloxy-5-fluoro-2-oxabicyclo[3.1.0]hexan-6-yl] benzoate (CID 156571665) is [(1R,4S,5S)-3-acetyloxy-4-benzoyloxy-5-fluoro-2-oxabicyclo[3.1.0]hexan-6-yl] benzoate.
What is the SMILES notation for [(1R,4S,5S)-3-acetyloxy-4-benzoyloxy-5-fluoro-2-oxabicyclo[3.1.0]hexan-6-yl] benzoate?
The canonical SMILES for [(1R,4S,5S)-3-acetyloxy-4-benzoyloxy-5-fluoro-2-oxabicyclo[3.1.0]hexan-6-yl] benzoate is CC(=O)OC1O[C@@H]2C(OC(=O)c3ccccc3)[C@]2(F)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(1R,4S,5S)-3-acetyloxy-4-benzoyloxy-5-fluoro-2-oxabicyclo[3.1.0]hexan-6-yl] benzoate?
The InChIKey is MNQQHQGWTJKPFA-WVGKWOERSA-N. The full InChI is InChI=1S/C21H17FO7/c1-12(23)26-20-17(28-19(25)14-10-6-3-7-11-14)21(22)15(16(21)29-20)27-18(24)13-8-4-2-5-9-13/h2-11,15-17,20H,1H3/t15?,16-,17+,20?,21-/m1/s1.
What are the key properties of [(1R,4S,5S)-3-acetyloxy-4-benzoyloxy-5-fluoro-2-oxabicyclo[3.1.0]hexan-6-yl] benzoate?
[(1R,4S,5S)-3-acetyloxy-4-benzoyloxy-5-fluoro-2-oxabicyclo[3.1.0]hexan-6-yl] benzoate has a molecular weight of 400.36 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,5S)-3-acetyloxy-4-benzoyloxy-5-fluoro-2-oxabicyclo[3.1.0]hexan-6-yl] benzoate is sourced from PubChem (CID 156571665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).