(3,4-diacetyloxy-5-iodo-3,4-dihydro-2H-pyran-2-yl)methyl acetate

C12H15IO7 — CID 146163214

IUPAC(3,4-diacetyloxy-5-iodo-3,4-dihydro-2H-pyran-2-yl)methyl acetate
SMILESCC(=O)OCC1OC=C(I)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C12H15IO7/c1-6(14)17-5-10-12(20-8(3)16)11(19-7(2)15)9(13)4-18-10/h4,10-12H,5H2,1-3H3
InChIKeyWFNKIWQIEHAHQU-UHFFFAOYSA-N
MW398.15 g/mol
LogP1.09
Rot. Bonds4

About (3,4-diacetyloxy-5-iodo-3,4-dihydro-2H-pyran-2-yl)methyl acetate

(3,4-diacetyloxy-5-iodo-3,4-dihydro-2H-pyran-2-yl)methyl acetate (PubChem CID 146163214) has the molecular formula C12H15IO7 and a molecular weight of 398.15 g/mol. Its IUPAC name is (3,4-diacetyloxy-5-iodo-3,4-dihydro-2H-pyran-2-yl)methyl acetate.

Molecular Properties

Compound Name(3,4-diacetyloxy-5-iodo-3,4-dihydro-2H-pyran-2-yl)methyl acetate
PubChem CID146163214
Molecular FormulaC12H15IO7
Molecular Weight398.15 g/mol
Exact Mass397.99
IUPAC Name(3,4-diacetyloxy-5-iodo-3,4-dihydro-2H-pyran-2-yl)methyl acetate
SMILESCC(=O)OCC1OC=C(I)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C12H15IO7/c1-6(14)17-5-10-12(20-8(3)16)11(19-7(2)15)9(13)4-18-10/h4,10-12H,5H2,1-3H3
InChIKeyWFNKIWQIEHAHQU-UHFFFAOYSA-N
XLogP1.09
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.15
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S)-4,5-diacetyloxy-3-[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-methyloxan-2-yl]oxy-3,4-dihydro-2H-pyran-2-yl]methyl acetate
CID 134974788
[(2R,3R,4R)-3,4-diacetyloxy-(513C)3,4-dihydro-2H-pyran-2-yl]methyl acetate
CID 118855924
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-methylideneoxan-2-yl]methyl acetate
CID 11290867
[(2R,3R)-3-acetyloxy-4-oxo-2,3-dihydropyran-2-yl]methyl acetate
CID 11031606
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(2R,3R,4R)-3,4-diacetyloxy-5-hydroxyiminooxan-2-yl]methyl acetate
CID 173430967
[(2R,3S,4R)-3-acetyloxy-4-cyano-3,4-dihydro-2H-pyran-2-yl]methyl acetate
CID 10399332
[(2R,3S,4S,5S)-3-acetyloxy-4,5-dimethyloxolan-2-yl]methyl acetate
CID 58159411
(3,4-diacetyloxy-5,6-diiodooxan-2-yl)methyl acetate
CID 135036479
[(4R,5S,6S,7R)-4,5,6-triacetyloxy-3-methoxy-4,5,6,7-tetrahydrooxazepin-7-yl]methyl acetate
CID 11079295
[(2R,3S,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl acetate
CID 24802529

Frequently Asked Questions

What is the IUPAC name of (3,4-diacetyloxy-5-iodo-3,4-dihydro-2H-pyran-2-yl)methyl acetate?
The IUPAC name of (3,4-diacetyloxy-5-iodo-3,4-dihydro-2H-pyran-2-yl)methyl acetate (CID 146163214) is (3,4-diacetyloxy-5-iodo-3,4-dihydro-2H-pyran-2-yl)methyl acetate.
What is the SMILES notation for (3,4-diacetyloxy-5-iodo-3,4-dihydro-2H-pyran-2-yl)methyl acetate?
The canonical SMILES for (3,4-diacetyloxy-5-iodo-3,4-dihydro-2H-pyran-2-yl)methyl acetate is CC(=O)OCC1OC=C(I)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of (3,4-diacetyloxy-5-iodo-3,4-dihydro-2H-pyran-2-yl)methyl acetate?
The InChIKey is WFNKIWQIEHAHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15IO7/c1-6(14)17-5-10-12(20-8(3)16)11(19-7(2)15)9(13)4-18-10/h4,10-12H,5H2,1-3H3.
What are the key properties of (3,4-diacetyloxy-5-iodo-3,4-dihydro-2H-pyran-2-yl)methyl acetate?
(3,4-diacetyloxy-5-iodo-3,4-dihydro-2H-pyran-2-yl)methyl acetate has a molecular weight of 398.15 g/mol, XLogP of 1.09, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-diacetyloxy-5-iodo-3,4-dihydro-2H-pyran-2-yl)methyl acetate is sourced from PubChem (CID 146163214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).