[(2R,3R,4S,5S,6R)-5-acetyloxy-2-ethyl-6-(4-iodophenoxy)-3-methyloxan-4-yl] acetate

C18H23IO6 — CID 90441559

IUPAC[(2R,3R,4S,5S,6R)-5-acetyloxy-2-ethyl-6-(4-iodophenoxy)-3-methyloxan-4-yl] acetate
SMILESCC[C@H]1O[C@H](Oc2ccc(I)cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C18H23IO6/c1-5-15-10(2)16(22-11(3)20)17(23-12(4)21)18(25-15)24-14-8-6-13(19)7-9-14/h6-10,15-18H,5H2,1-4H3/t10-,15-,16+,17+,18+/m1/s1
InChIKeyWPDFGKFQPIFKHS-OOEWDNHQSA-N
MW462.28 g/mol
LogP3.30
Rot. Bonds5

About [(2R,3R,4S,5S,6R)-5-acetyloxy-2-ethyl-6-(4-iodophenoxy)-3-methyloxan-4-yl] acetate

[(2R,3R,4S,5S,6R)-5-acetyloxy-2-ethyl-6-(4-iodophenoxy)-3-methyloxan-4-yl] acetate (PubChem CID 90441559) has the molecular formula C18H23IO6 and a molecular weight of 462.28 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-5-acetyloxy-2-ethyl-6-(4-iodophenoxy)-3-methyloxan-4-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6R)-5-acetyloxy-2-ethyl-6-(4-iodophenoxy)-3-methyloxan-4-yl] acetate
PubChem CID90441559
Molecular FormulaC18H23IO6
Molecular Weight462.28 g/mol
Exact Mass462.05
IUPAC Name[(2R,3R,4S,5S,6R)-5-acetyloxy-2-ethyl-6-(4-iodophenoxy)-3-methyloxan-4-yl] acetate
SMILESCC[C@H]1O[C@H](Oc2ccc(I)cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C
InChIInChI=1S/C18H23IO6/c1-5-15-10(2)16(22-11(3)20)17(23-12(4)21)18(25-15)24-14-8-6-13(19)7-9-14/h6-10,15-18H,5H2,1-4H3/t10-,15-,16+,17+,18+/m1/s1
InChIKeyWPDFGKFQPIFKHS-OOEWDNHQSA-N
XLogP3.30
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.28
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5S,6R)-5-acetyloxy-2-ethyl-6-(4-iodophenoxy)-3-methyloxan-4-yl] acetate with MolForge

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Related Compounds

[(3S,6R)-3,4,5-triacetyloxy-6-(4-iodophenoxy)oxan-2-yl]methyl acetate
CID 118601731
[2-[4-(3,5-diacetyloxyphenyl)phenoxy]-6-ethyl-3,5-dimethyloxan-4-yl] acetate
CID 126575042
[(2R,3S,4S,5R,6R)-2-acetyloxy-4-carbamoyloxy-6-ethyl-5-methyloxan-3-yl] acetate
CID 67967713
[(2R,3S,4S,5S)-5-acetyloxy-2-ethyl-3,6-dimethyloxan-4-yl] acetate
CID 121295685
[4,5-diacetyloxy-6-(4-iodophenoxy)oxan-3-yl] acetate
CID 76517783
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-ethoxyphenoxy)oxan-2-yl]methyl acetate
CID 10389878
3-acetamido-4-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl]oxybenzoic acid
CID 71261102
[(2R,3R,4S,5R,6R)-2-[2-(4-acetamidophenoxy)carbonyloxyethoxy]-3-acetyloxy-6-ethyl-5-methyloxan-4-yl] acetate
CID 89211544
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-(4-methoxyphenoxy)-5-methyloxan-2-yl]methyl acetate
CID 59576451
[(2R,3S,4S,5R,6R)-2-acetyloxy-6-ethyl-5-methyl-3-phenylmethoxyoxan-4-yl] acetate
CID 118885700
[(2R,3R,4S,5S)-4,5-diacetyloxy-2-(hydroxymethyl)-6-phenoxyoxan-3-yl] acetate
CID 20688925
[(5S)-3,4,5-triacetyloxy-6-(3,4-diacetyloxy-6-ethyl-5-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate
CID 148638377

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6R)-5-acetyloxy-2-ethyl-6-(4-iodophenoxy)-3-methyloxan-4-yl] acetate?
The IUPAC name of [(2R,3R,4S,5S,6R)-5-acetyloxy-2-ethyl-6-(4-iodophenoxy)-3-methyloxan-4-yl] acetate (CID 90441559) is [(2R,3R,4S,5S,6R)-5-acetyloxy-2-ethyl-6-(4-iodophenoxy)-3-methyloxan-4-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5S,6R)-5-acetyloxy-2-ethyl-6-(4-iodophenoxy)-3-methyloxan-4-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5S,6R)-5-acetyloxy-2-ethyl-6-(4-iodophenoxy)-3-methyloxan-4-yl] acetate is CC[C@H]1O[C@H](Oc2ccc(I)cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1C.
What is the InChIKey of [(2R,3R,4S,5S,6R)-5-acetyloxy-2-ethyl-6-(4-iodophenoxy)-3-methyloxan-4-yl] acetate?
The InChIKey is WPDFGKFQPIFKHS-OOEWDNHQSA-N. The full InChI is InChI=1S/C18H23IO6/c1-5-15-10(2)16(22-11(3)20)17(23-12(4)21)18(25-15)24-14-8-6-13(19)7-9-14/h6-10,15-18H,5H2,1-4H3/t10-,15-,16+,17+,18+/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6R)-5-acetyloxy-2-ethyl-6-(4-iodophenoxy)-3-methyloxan-4-yl] acetate?
[(2R,3R,4S,5S,6R)-5-acetyloxy-2-ethyl-6-(4-iodophenoxy)-3-methyloxan-4-yl] acetate has a molecular weight of 462.28 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6R)-5-acetyloxy-2-ethyl-6-(4-iodophenoxy)-3-methyloxan-4-yl] acetate is sourced from PubChem (CID 90441559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).