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

C16H17IO6 — CID 6709735

IUPAC[3-acetyloxy-6-(2-iodophenoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(Oc2ccccc2I)C=CC1OC(C)=O
InChIInChI=1S/C16H17IO6/c1-10(18)20-9-15-14(21-11(2)19)7-8-16(23-15)22-13-6-4-3-5-12(13)17/h3-8,14-16H,9H2,1-2H3
InChIKeyVKPUTZFMPTXOSG-UHFFFAOYSA-N
MW432.21 g/mol
LogP2.45
Rot. Bonds5

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

[3-acetyloxy-6-(2-iodophenoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 6709735) has the molecular formula C16H17IO6 and a molecular weight of 432.21 g/mol. Its IUPAC name is [3-acetyloxy-6-(2-iodophenoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[3-acetyloxy-6-(2-iodophenoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID6709735
Molecular FormulaC16H17IO6
Molecular Weight432.21 g/mol
Exact Mass432.01
IUPAC Name[3-acetyloxy-6-(2-iodophenoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(Oc2ccccc2I)C=CC1OC(C)=O
InChIInChI=1S/C16H17IO6/c1-10(18)20-9-15-14(21-11(2)19)7-8-16(23-15)22-13-6-4-3-5-12(13)17/h3-8,14-16H,9H2,1-2H3
InChIKeyVKPUTZFMPTXOSG-UHFFFAOYSA-N
XLogP2.45
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.21
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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)-3,6-diacetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10880231
[(2R,3S,6R)-3-acetyloxy-6-(4-methoxyphenoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 10936603
[(2R,3S)-3-acetyloxy-6-[(2-methoxyphenyl)methoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 101405813
[(3S,6R)-3-acetyloxy-6-phenylmethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 135030712
[(2R,3S,6R)-6-(4-acetamidophenoxy)-3-acetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 66681966
[(2R,3R,6S)-3-acetyloxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 12897404
[(2R,3S,6R)-3-acetyloxy-6-(3-tert-butylphenoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11068451
[(2R,3S)-3-acetyloxy-6-(1,3-dioxoisoindol-2-yl)oxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134974820
[(2R,3R,6S)-3-acetyloxy-6-phenyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 101149191
[(2R,3S)-3-acetyloxy-6-[(2-methylpropan-2-yl)oxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11460356

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-6-(2-iodophenoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [3-acetyloxy-6-(2-iodophenoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 6709735) is [3-acetyloxy-6-(2-iodophenoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [3-acetyloxy-6-(2-iodophenoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [3-acetyloxy-6-(2-iodophenoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate is CC(=O)OCC1OC(Oc2ccccc2I)C=CC1OC(C)=O.
What is the InChIKey of [3-acetyloxy-6-(2-iodophenoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is VKPUTZFMPTXOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17IO6/c1-10(18)20-9-15-14(21-11(2)19)7-8-16(23-15)22-13-6-4-3-5-12(13)17/h3-8,14-16H,9H2,1-2H3.
What are the key properties of [3-acetyloxy-6-(2-iodophenoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[3-acetyloxy-6-(2-iodophenoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 432.21 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-6-(2-iodophenoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 6709735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).