[(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-(2-iodopropyl)oxan-2-yl]methyl acetate

C17H25IO9 — CID 102161464

IUPAC[(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-(2-iodopropyl)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](CC(C)I)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C17H25IO9/c1-8(18)6-13-15(24-10(3)20)17(26-12(5)22)16(25-11(4)21)14(27-13)7-23-9(2)19/h8,13-17H,6-7H2,1-5H3/t8?,13-,14+,15+,16+,17+/m0/s1
InChIKeyLGALEYUNCGHBQV-XJNPXFOASA-N
MW500.28 g/mol
LogP1.33
Rot. Bonds7

About [(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-(2-iodopropyl)oxan-2-yl]methyl acetate

[(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-(2-iodopropyl)oxan-2-yl]methyl acetate (PubChem CID 102161464) has the molecular formula C17H25IO9 and a molecular weight of 500.28 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-(2-iodopropyl)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-(2-iodopropyl)oxan-2-yl]methyl acetate
PubChem CID102161464
Molecular FormulaC17H25IO9
Molecular Weight500.28 g/mol
Exact Mass500.05
IUPAC Name[(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-(2-iodopropyl)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](CC(C)I)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C17H25IO9/c1-8(18)6-13-15(24-10(3)20)17(26-12(5)22)16(25-11(4)21)14(27-13)7-23-9(2)19/h8,13-17H,6-7H2,1-5H3/t8?,13-,14+,15+,16+,17+/m0/s1
InChIKeyLGALEYUNCGHBQV-XJNPXFOASA-N
XLogP1.33
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.28
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(2S,3S,4S,5S)-3,4,5-triacetyloxy-6-propan-2-yloxan-2-yl]methyl acetate
CID 135223999
[(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-(2-oxoethyl)oxan-2-yl]methyl acetate
CID 102331704
2-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetic acid
CID 11269290
2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetic acid
CID 22498105
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-propan-2-yloxyoxan-2-yl]methyl acetate
CID 15613269
gold(1+);(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxane-2-thiolate
CID 122364678
[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-sulfanyloxan-2-yl]methyl acetate
CID 124584757
[(3R,4S,6R)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 90927785
[(3R,4R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 121321079
[(3R,4R,6S)-3,4,5-triacetyloxy-6-sulfanyloxan-2-yl]methyl acetate
CID 155816250

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-(2-iodopropyl)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-(2-iodopropyl)oxan-2-yl]methyl acetate (CID 102161464) is [(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-(2-iodopropyl)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-(2-iodopropyl)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-(2-iodopropyl)oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](CC(C)I)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-(2-iodopropyl)oxan-2-yl]methyl acetate?
The InChIKey is LGALEYUNCGHBQV-XJNPXFOASA-N. The full InChI is InChI=1S/C17H25IO9/c1-8(18)6-13-15(24-10(3)20)17(26-12(5)22)16(25-11(4)21)14(27-13)7-23-9(2)19/h8,13-17H,6-7H2,1-5H3/t8?,13-,14+,15+,16+,17+/m0/s1.
What are the key properties of [(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-(2-iodopropyl)oxan-2-yl]methyl acetate?
[(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-(2-iodopropyl)oxan-2-yl]methyl acetate has a molecular weight of 500.28 g/mol, XLogP of 1.33, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-(2-iodopropyl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 102161464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).