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

C15H21IO9 — CID 102322170

IUPAC[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-(iodomethyl)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](CI)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C15H21IO9/c1-7(17)21-6-12-14(23-9(3)19)13(22-8(2)18)11(5-16)15(25-12)24-10(4)20/h11-15H,5-6H2,1-4H3/t11-,12-,13-,14-,15-/m1/s1
InChIKeyXGCBEYRNAHRBLQ-KJWHEZOQSA-N
MW472.23 g/mol
LogP0.75
Rot. Bonds6

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

[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-(iodomethyl)oxan-2-yl]methyl acetate (PubChem CID 102322170) has the molecular formula C15H21IO9 and a molecular weight of 472.23 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-(iodomethyl)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-(iodomethyl)oxan-2-yl]methyl acetate
PubChem CID102322170
Molecular FormulaC15H21IO9
Molecular Weight472.23 g/mol
Exact Mass472.02
IUPAC Name[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-(iodomethyl)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](CI)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C15H21IO9/c1-7(17)21-6-12-14(23-9(3)19)13(22-8(2)18)11(5-16)15(25-12)24-10(4)20/h11-15H,5-6H2,1-4H3/t11-,12-,13-,14-,15-/m1/s1
InChIKeyXGCBEYRNAHRBLQ-KJWHEZOQSA-N
XLogP0.75
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.23
LogP ≤ 50.75
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

[(2R,3R,4R,5R)-3,4,6-triacetyloxy-5-(2-oxopropyl)oxan-2-yl]methyl acetate
CID 101274323
[(2R,3R,4R,5S)-3,4,5-triacetyloxy(513C)oxolan-2-yl]methyl acetate
CID 11461323
[(2R,3S,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl acetate
CID 24802529
[(2R,3R,4R,5R,6S)-3,4,6-triacetyloxy-5-(2-methylprop-2-enyl)oxan-2-yl]methyl acetate
CID 53362290
[(3R,5R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 66625316
[(3S,4R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 59256922
[(3R,4R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 121321079
[(3S,4S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 53487899
[(2R,3R,4S,5R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 2724702
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(2R,3R,4S,6S)-3,4,6-triacetyloxy-5-(18F)fluorooxan-2-yl]methyl acetate
CID 11068051

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-(iodomethyl)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-(iodomethyl)oxan-2-yl]methyl acetate (CID 102322170) is [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-(iodomethyl)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-(iodomethyl)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-(iodomethyl)oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](CI)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-(iodomethyl)oxan-2-yl]methyl acetate?
The InChIKey is XGCBEYRNAHRBLQ-KJWHEZOQSA-N. The full InChI is InChI=1S/C15H21IO9/c1-7(17)21-6-12-14(23-9(3)19)13(22-8(2)18)11(5-16)15(25-12)24-10(4)20/h11-15H,5-6H2,1-4H3/t11-,12-,13-,14-,15-/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-(iodomethyl)oxan-2-yl]methyl acetate?
[(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-(iodomethyl)oxan-2-yl]methyl acetate has a molecular weight of 472.23 g/mol, XLogP of 0.75, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-3,4,6-triacetyloxy-5-(iodomethyl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 102322170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).