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

C10H12FIO5 — CID 118909043

IUPAC[(2R,4S)-1-acetyloxy-5-fluoro-4-iodo-3-oxabicyclo[3.1.0]hexan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](I)C2(F)CC12OC(C)=O
InChIInChI=1S/C10H12FIO5/c1-5(13)15-3-7-10(17-6(2)14)4-9(10,11)8(12)16-7/h7-8H,3-4H2,1-2H3/t7-,8-,9?,10?/m1/s1
InChIKeyTYXQWHQMCSELEH-LGUIWLBCSA-N
MW358.10 g/mol
LogP1.12
Rot. Bonds3

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

[(2R,4S)-1-acetyloxy-5-fluoro-4-iodo-3-oxabicyclo[3.1.0]hexan-2-yl]methyl acetate (PubChem CID 118909043) has the molecular formula C10H12FIO5 and a molecular weight of 358.10 g/mol. Its IUPAC name is [(2R,4S)-1-acetyloxy-5-fluoro-4-iodo-3-oxabicyclo[3.1.0]hexan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,4S)-1-acetyloxy-5-fluoro-4-iodo-3-oxabicyclo[3.1.0]hexan-2-yl]methyl acetate
PubChem CID118909043
Molecular FormulaC10H12FIO5
Molecular Weight358.10 g/mol
Exact Mass357.97
IUPAC Name[(2R,4S)-1-acetyloxy-5-fluoro-4-iodo-3-oxabicyclo[3.1.0]hexan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](I)C2(F)CC12OC(C)=O
InChIInChI=1S/C10H12FIO5/c1-5(13)15-3-7-10(17-6(2)14)4-9(10,11)8(12)16-7/h7-8H,3-4H2,1-2H3/t7-,8-,9?,10?/m1/s1
InChIKeyTYXQWHQMCSELEH-LGUIWLBCSA-N
XLogP1.12
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.10
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

[(2R,4S)-1,4-diacetyloxy-5-fluoro-3-oxabicyclo[3.1.0]hexan-2-yl]methyl acetate
CID 118909067
[(2R,3S,4R,5R,6S)-3-acetyl-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 70224636
[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl acetate
CID 14238819
(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
[(2S,3R)-3-acetyloxy-3-methyloxepan-2-yl]methyl acetate
CID 100952291
[(2R,3S)-3-(hydroxymethyl)oxiran-2-yl]methyl acetate
CID 11062516
2-oxaspiro[4.5]decan-1-ylmethyl acetate
CID 102349423
(3,4-diacetyloxy-5,6-diiodooxan-2-yl)methyl acetate
CID 135036479
[(2R,3R,4R,5R)-5-(acetyloxymethyl)-3,4-dimethoxyoxolan-2-yl]methyl acetate
CID 67276829
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
(4-hydroxyoxetan-2-yl)methyl acetate
CID 67977653

Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-1-acetyloxy-5-fluoro-4-iodo-3-oxabicyclo[3.1.0]hexan-2-yl]methyl acetate?
The IUPAC name of [(2R,4S)-1-acetyloxy-5-fluoro-4-iodo-3-oxabicyclo[3.1.0]hexan-2-yl]methyl acetate (CID 118909043) is [(2R,4S)-1-acetyloxy-5-fluoro-4-iodo-3-oxabicyclo[3.1.0]hexan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,4S)-1-acetyloxy-5-fluoro-4-iodo-3-oxabicyclo[3.1.0]hexan-2-yl]methyl acetate?
The canonical SMILES for [(2R,4S)-1-acetyloxy-5-fluoro-4-iodo-3-oxabicyclo[3.1.0]hexan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](I)C2(F)CC12OC(C)=O.
What is the InChIKey of [(2R,4S)-1-acetyloxy-5-fluoro-4-iodo-3-oxabicyclo[3.1.0]hexan-2-yl]methyl acetate?
The InChIKey is TYXQWHQMCSELEH-LGUIWLBCSA-N. The full InChI is InChI=1S/C10H12FIO5/c1-5(13)15-3-7-10(17-6(2)14)4-9(10,11)8(12)16-7/h7-8H,3-4H2,1-2H3/t7-,8-,9?,10?/m1/s1.
What are the key properties of [(2R,4S)-1-acetyloxy-5-fluoro-4-iodo-3-oxabicyclo[3.1.0]hexan-2-yl]methyl acetate?
[(2R,4S)-1-acetyloxy-5-fluoro-4-iodo-3-oxabicyclo[3.1.0]hexan-2-yl]methyl acetate has a molecular weight of 358.10 g/mol, XLogP of 1.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-1-acetyloxy-5-fluoro-4-iodo-3-oxabicyclo[3.1.0]hexan-2-yl]methyl acetate is sourced from PubChem (CID 118909043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).