[(2R,3R,6S)-3-acetyloxy-6-(2-iodoethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate

C12H13IO5 — CID 134864349

IUPAC[(2R,3R,6S)-3-acetyloxy-6-(2-iodoethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](C#CI)C=C[C@H]1OC(C)=O
InChIInChI=1S/C12H13IO5/c1-8(14)16-7-12-11(17-9(2)15)4-3-10(18-12)5-6-13/h3-4,10-12H,7H2,1-2H3/t10-,11+,12+/m0/s1
InChIKeyKEHPGGIXIOOAAC-QJPTWQEYSA-N
MW364.14 g/mol
LogP1.20
Rot. Bonds3

About [(2R,3R,6S)-3-acetyloxy-6-(2-iodoethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate

[(2R,3R,6S)-3-acetyloxy-6-(2-iodoethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 134864349) has the molecular formula C12H13IO5 and a molecular weight of 364.14 g/mol. Its IUPAC name is [(2R,3R,6S)-3-acetyloxy-6-(2-iodoethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,6S)-3-acetyloxy-6-(2-iodoethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID134864349
Molecular FormulaC12H13IO5
Molecular Weight364.14 g/mol
Exact Mass363.98
IUPAC Name[(2R,3R,6S)-3-acetyloxy-6-(2-iodoethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](C#CI)C=C[C@H]1OC(C)=O
InChIInChI=1S/C12H13IO5/c1-8(14)16-7-12-11(17-9(2)15)4-3-10(18-12)5-6-13/h3-4,10-12H,7H2,1-2H3/t10-,11+,12+/m0/s1
InChIKeyKEHPGGIXIOOAAC-QJPTWQEYSA-N
XLogP1.20
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.14
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,6R)-3-acetyloxy-6-cyano-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10955640
[(2R,3S,6S)-3-acetyloxy-6-[3-tri(propan-2-yl)silylprop-1-ynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11350347
[(2R,3S,6S)-3-acetyloxy-6-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-ynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 101038645
(3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 18534199
[(2R,3R,6R)-3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 70004935
[(2R,3S,6S)-3-acetyloxy-6-methyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11264656
[(3S)-3-acetyloxy-6-hydroxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 70846153
[(2R,3S)-3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10880231
[(2R,3S,6S)-3-acetyloxy-6-(4-phenylbut-1-ynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 6636320
[(2R,3R,6S)-3-acetyloxy-6-[2-(2-fluorophenyl)ethynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 73441059
[(2R,3S,6S)-3-acetyloxy-6-[2-(3-chlorophenyl)ethynyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 73441036
[(2R,3S,6R)-3-acetyloxy-6-prop-2-ynyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 101196752

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,6S)-3-acetyloxy-6-(2-iodoethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,6S)-3-acetyloxy-6-(2-iodoethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 134864349) is [(2R,3R,6S)-3-acetyloxy-6-(2-iodoethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,6S)-3-acetyloxy-6-(2-iodoethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,6S)-3-acetyloxy-6-(2-iodoethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](C#CI)C=C[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,6S)-3-acetyloxy-6-(2-iodoethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is KEHPGGIXIOOAAC-QJPTWQEYSA-N. The full InChI is InChI=1S/C12H13IO5/c1-8(14)16-7-12-11(17-9(2)15)4-3-10(18-12)5-6-13/h3-4,10-12H,7H2,1-2H3/t10-,11+,12+/m0/s1.
What are the key properties of [(2R,3R,6S)-3-acetyloxy-6-(2-iodoethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[(2R,3R,6S)-3-acetyloxy-6-(2-iodoethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 364.14 g/mol, XLogP of 1.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,6S)-3-acetyloxy-6-(2-iodoethynyl)-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 134864349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).