[3-acetyloxy-5-iodo-6-[(2-methylpropan-2-yl)oxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate

C14H21IO6 — CID 146164571

IUPAC[3-acetyloxy-5-iodo-6-[(2-methylpropan-2-yl)oxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(OC(C)(C)C)C(I)=CC1OC(C)=O
InChIInChI=1S/C14H21IO6/c1-8(16)18-7-12-11(19-9(2)17)6-10(15)13(20-12)21-14(3,4)5/h6,11-13H,7H2,1-5H3
InChIKeyNSWPWHCZWORFTE-UHFFFAOYSA-N
MW412.22 g/mol
LogP2.34
Rot. Bonds4

About [3-acetyloxy-5-iodo-6-[(2-methylpropan-2-yl)oxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate

[3-acetyloxy-5-iodo-6-[(2-methylpropan-2-yl)oxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 146164571) has the molecular formula C14H21IO6 and a molecular weight of 412.22 g/mol. Its IUPAC name is [3-acetyloxy-5-iodo-6-[(2-methylpropan-2-yl)oxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[3-acetyloxy-5-iodo-6-[(2-methylpropan-2-yl)oxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID146164571
Molecular FormulaC14H21IO6
Molecular Weight412.22 g/mol
Exact Mass412.04
IUPAC Name[3-acetyloxy-5-iodo-6-[(2-methylpropan-2-yl)oxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(OC(C)(C)C)C(I)=CC1OC(C)=O
InChIInChI=1S/C14H21IO6/c1-8(16)18-7-12-11(19-9(2)17)6-10(15)13(20-12)21-14(3,4)5/h6,11-13H,7H2,1-5H3
InChIKeyNSWPWHCZWORFTE-UHFFFAOYSA-N
XLogP2.34
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.22
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 4,6-di-O-acetyl-2,3-dideoxy-alpha-D-erythro-hex-2-enopyranoside
CID 11821262
2H-Pyran-2-methanol, 3-(acetyloxy)-6-ethoxy-3,6-dihydro-, acetate
CID 349896
(3-acetoxy-6-hex-5-enoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 388309
alpha-D-erythro-Hex-2-enopyranose, 3-deoxy-, tetraacetate
CID 566840
[(2S,3R,6R)-2-methyl-6-propoxy-3,6-dihydro-2H-pyran-3-yl] acetate
CID 53323131
beta-D-Erythro-Hex-2-enopyranoside, methyl 2,3-dideoxy-, diacetate
CID 567640
[(2R,3S)-3-acetyloxy-6-ethoxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 12897405
((2R,3S)-3-Acetoxy-6-methoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 101013575
beta-D-erythro-Hex-2-enopyranose, 3-deoxy-, 1,2,4,6-tetraacetate
CID 102060350
2-[(acetyloxy)methyl]-6-(2-propynyloxy)-3,6-dihydro-2H-pyran-3-yl acetate
CID 7311209
(3-acetyloxy-6-propoxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 135015555
[(1R,4S)-4-(1-ethoxy-2-iodoethoxy)cyclopent-2-en-1-yl] acetate
CID 394633

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-5-iodo-6-[(2-methylpropan-2-yl)oxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [3-acetyloxy-5-iodo-6-[(2-methylpropan-2-yl)oxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 146164571) is [3-acetyloxy-5-iodo-6-[(2-methylpropan-2-yl)oxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [3-acetyloxy-5-iodo-6-[(2-methylpropan-2-yl)oxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [3-acetyloxy-5-iodo-6-[(2-methylpropan-2-yl)oxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate is CC(=O)OCC1OC(OC(C)(C)C)C(I)=CC1OC(C)=O.
What is the InChIKey of [3-acetyloxy-5-iodo-6-[(2-methylpropan-2-yl)oxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is NSWPWHCZWORFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21IO6/c1-8(16)18-7-12-11(19-9(2)17)6-10(15)13(20-12)21-14(3,4)5/h6,11-13H,7H2,1-5H3.
What are the key properties of [3-acetyloxy-5-iodo-6-[(2-methylpropan-2-yl)oxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[3-acetyloxy-5-iodo-6-[(2-methylpropan-2-yl)oxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 412.22 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-5-iodo-6-[(2-methylpropan-2-yl)oxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 146164571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).