(3-acetyloxy-6-butoxy-5-iodo-3,6-dihydro-2H-pyran-2-yl)methyl acetate

C14H21IO6 — CID 146164570

IUPAC(3-acetyloxy-6-butoxy-5-iodo-3,6-dihydro-2H-pyran-2-yl)methyl acetate
SMILESCCCCOC1OC(COC(C)=O)C(OC(C)=O)C=C1I
InChIInChI=1S/C14H21IO6/c1-4-5-6-18-14-11(15)7-12(20-10(3)17)13(21-14)8-19-9(2)16/h7,12-14H,4-6,8H2,1-3H3
InChIKeyDRBIUXFDGCLWGP-UHFFFAOYSA-N
MW412.22 g/mol
LogP2.34
Rot. Bonds7

About (3-acetyloxy-6-butoxy-5-iodo-3,6-dihydro-2H-pyran-2-yl)methyl acetate

(3-acetyloxy-6-butoxy-5-iodo-3,6-dihydro-2H-pyran-2-yl)methyl acetate (PubChem CID 146164570) has the molecular formula C14H21IO6 and a molecular weight of 412.22 g/mol. Its IUPAC name is (3-acetyloxy-6-butoxy-5-iodo-3,6-dihydro-2H-pyran-2-yl)methyl acetate.

Molecular Properties

Compound Name(3-acetyloxy-6-butoxy-5-iodo-3,6-dihydro-2H-pyran-2-yl)methyl acetate
PubChem CID146164570
Molecular FormulaC14H21IO6
Molecular Weight412.22 g/mol
Exact Mass412.04
IUPAC Name(3-acetyloxy-6-butoxy-5-iodo-3,6-dihydro-2H-pyran-2-yl)methyl acetate
SMILESCCCCOC1OC(COC(C)=O)C(OC(C)=O)C=C1I
InChIInChI=1S/C14H21IO6/c1-4-5-6-18-14-11(15)7-12(20-10(3)17)13(21-14)8-19-9(2)16/h7,12-14H,4-6,8H2,1-3H3
InChIKeyDRBIUXFDGCLWGP-UHFFFAOYSA-N
XLogP2.34
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
[2-(ethoxycarbonyloxymethyl)-6-prop-2-enyl-3,6-dihydro-2H-pyran-3-yl] ethyl carbonate
CID 16758931
(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
[(2R,3S,6R)-2-(ethoxycarbonyloxymethyl)-6-prop-2-enyl-3,6-dihydro-2H-pyran-3-yl] ethyl carbonate
CID 9548537
beta-D-erythro-Hex-2-enopyranose, 3-deoxy-, 1,2,4,6-tetraacetate
CID 102060350
[(3S,6S)-3-acetyloxy-6-(2,2,2-trifluoroethoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134842681

Frequently Asked Questions

What is the IUPAC name of (3-acetyloxy-6-butoxy-5-iodo-3,6-dihydro-2H-pyran-2-yl)methyl acetate?
The IUPAC name of (3-acetyloxy-6-butoxy-5-iodo-3,6-dihydro-2H-pyran-2-yl)methyl acetate (CID 146164570) is (3-acetyloxy-6-butoxy-5-iodo-3,6-dihydro-2H-pyran-2-yl)methyl acetate.
What is the SMILES notation for (3-acetyloxy-6-butoxy-5-iodo-3,6-dihydro-2H-pyran-2-yl)methyl acetate?
The canonical SMILES for (3-acetyloxy-6-butoxy-5-iodo-3,6-dihydro-2H-pyran-2-yl)methyl acetate is CCCCOC1OC(COC(C)=O)C(OC(C)=O)C=C1I.
What is the InChIKey of (3-acetyloxy-6-butoxy-5-iodo-3,6-dihydro-2H-pyran-2-yl)methyl acetate?
The InChIKey is DRBIUXFDGCLWGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21IO6/c1-4-5-6-18-14-11(15)7-12(20-10(3)17)13(21-14)8-19-9(2)16/h7,12-14H,4-6,8H2,1-3H3.
What are the key properties of (3-acetyloxy-6-butoxy-5-iodo-3,6-dihydro-2H-pyran-2-yl)methyl acetate?
(3-acetyloxy-6-butoxy-5-iodo-3,6-dihydro-2H-pyran-2-yl)methyl acetate has a molecular weight of 412.22 g/mol, XLogP of 2.34, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyloxy-6-butoxy-5-iodo-3,6-dihydro-2H-pyran-2-yl)methyl acetate is sourced from PubChem (CID 146164570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).