[(2R,4S)-1,4-diacetyloxy-5-fluoro-3-oxabicyclo[3.1.0]hexan-2-yl]methyl acetate

C12H15FO7 — CID 118909067

IUPAC[(2R,4S)-1,4-diacetyloxy-5-fluoro-3-oxabicyclo[3.1.0]hexan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OC(C)=O)C2(F)CC12OC(C)=O
InChIInChI=1S/C12H15FO7/c1-6(14)17-4-9-12(20-8(3)16)5-11(12,13)10(19-9)18-7(2)15/h9-10H,4-5H2,1-3H3/t9-,10-,11?,12?/m1/s1
InChIKeySTCGNOIFLQKTCJ-QYNFOATHSA-N
MW290.24 g/mol
LogP0.25
Rot. Bonds4

About [(2R,4S)-1,4-diacetyloxy-5-fluoro-3-oxabicyclo[3.1.0]hexan-2-yl]methyl acetate

[(2R,4S)-1,4-diacetyloxy-5-fluoro-3-oxabicyclo[3.1.0]hexan-2-yl]methyl acetate (PubChem CID 118909067) has the molecular formula C12H15FO7 and a molecular weight of 290.24 g/mol. Its IUPAC name is [(2R,4S)-1,4-diacetyloxy-5-fluoro-3-oxabicyclo[3.1.0]hexan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,4S)-1,4-diacetyloxy-5-fluoro-3-oxabicyclo[3.1.0]hexan-2-yl]methyl acetate
PubChem CID118909067
Molecular FormulaC12H15FO7
Molecular Weight290.24 g/mol
Exact Mass290.08
IUPAC Name[(2R,4S)-1,4-diacetyloxy-5-fluoro-3-oxabicyclo[3.1.0]hexan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OC(C)=O)C2(F)CC12OC(C)=O
InChIInChI=1S/C12H15FO7/c1-6(14)17-4-9-12(20-8(3)16)5-11(12,13)10(19-9)18-7(2)15/h9-10H,4-5H2,1-3H3/t9-,10-,11?,12?/m1/s1
InChIKeySTCGNOIFLQKTCJ-QYNFOATHSA-N
XLogP0.25
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 50.25
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,4S)-1-acetyloxy-5-fluoro-4-iodo-3-oxabicyclo[3.1.0]hexan-2-yl]methyl acetate
CID 118909043
[(2R,3S,4R,5R,6S)-3-acetyl-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 70224636
(3,3,4,5,6-pentaacetyloxyoxan-2-yl)methyl acetate
CID 59841759
[(2R,3R,4R,5R,6S)-3-acetyl-3,4-diacetyloxy-5,6-dihydroxyoxan-2-yl]methyl acetate
CID 69439925
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(2R,4R,5R,6R)-3,3,4,5-tetraacetyloxy-6-isothiocyanatooxan-2-yl]methyl acetate
CID 134871594
[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl acetate
CID 14238819
[(2S,3S,4R,5S)-3,4-diacetyloxy-5-fluorooxolan-2-yl]methyl acetate
CID 14260687
[(2R,4R)-3,4-diacetyloxy-3-methyl-2,4-dihydropyran-2-yl]methyl acetate
CID 148755048
[(2R,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-fluorooxan-2-yl]methyl acetate
CID 7427859
[(2R,3S,4S,5S)-3-acetyloxy-4,5-dimethyloxolan-2-yl]methyl acetate
CID 58159411

Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-1,4-diacetyloxy-5-fluoro-3-oxabicyclo[3.1.0]hexan-2-yl]methyl acetate?
The IUPAC name of [(2R,4S)-1,4-diacetyloxy-5-fluoro-3-oxabicyclo[3.1.0]hexan-2-yl]methyl acetate (CID 118909067) is [(2R,4S)-1,4-diacetyloxy-5-fluoro-3-oxabicyclo[3.1.0]hexan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,4S)-1,4-diacetyloxy-5-fluoro-3-oxabicyclo[3.1.0]hexan-2-yl]methyl acetate?
The canonical SMILES for [(2R,4S)-1,4-diacetyloxy-5-fluoro-3-oxabicyclo[3.1.0]hexan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](OC(C)=O)C2(F)CC12OC(C)=O.
What is the InChIKey of [(2R,4S)-1,4-diacetyloxy-5-fluoro-3-oxabicyclo[3.1.0]hexan-2-yl]methyl acetate?
The InChIKey is STCGNOIFLQKTCJ-QYNFOATHSA-N. The full InChI is InChI=1S/C12H15FO7/c1-6(14)17-4-9-12(20-8(3)16)5-11(12,13)10(19-9)18-7(2)15/h9-10H,4-5H2,1-3H3/t9-,10-,11?,12?/m1/s1.
What are the key properties of [(2R,4S)-1,4-diacetyloxy-5-fluoro-3-oxabicyclo[3.1.0]hexan-2-yl]methyl acetate?
[(2R,4S)-1,4-diacetyloxy-5-fluoro-3-oxabicyclo[3.1.0]hexan-2-yl]methyl acetate has a molecular weight of 290.24 g/mol, XLogP of 0.25, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-1,4-diacetyloxy-5-fluoro-3-oxabicyclo[3.1.0]hexan-2-yl]methyl acetate is sourced from PubChem (CID 118909067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).