[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2,3-diiodoprop-1-enyl)oxan-2-yl]methyl acetate

C17H22I2O9 — CID 91413044

IUPAC[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2,3-diiodoprop-1-enyl)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](C=C(I)CI)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C17H22I2O9/c1-8(20)24-7-14-16(26-10(3)22)17(27-11(4)23)15(25-9(2)21)13(28-14)5-12(19)6-18/h5,13-17H,6-7H2,1-4H3/t13-,14+,15-,16-,17+/m0/s1
InChIKeyHDOHZUCDORRBLU-BQJWPVKWSA-N
MW624.16 g/mol
LogP1.87
Rot. Bonds7

About [(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2,3-diiodoprop-1-enyl)oxan-2-yl]methyl acetate

[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2,3-diiodoprop-1-enyl)oxan-2-yl]methyl acetate (PubChem CID 91413044) has the molecular formula C17H22I2O9 and a molecular weight of 624.16 g/mol. Its IUPAC name is [(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2,3-diiodoprop-1-enyl)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2,3-diiodoprop-1-enyl)oxan-2-yl]methyl acetate
PubChem CID91413044
Molecular FormulaC17H22I2O9
Molecular Weight624.16 g/mol
Exact Mass623.94
IUPAC Name[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2,3-diiodoprop-1-enyl)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](C=C(I)CI)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C17H22I2O9/c1-8(20)24-7-14-16(26-10(3)22)17(27-11(4)23)15(25-9(2)21)13(28-14)5-12(19)6-18/h5,13-17H,6-7H2,1-4H3/t13-,14+,15-,16-,17+/m0/s1
InChIKeyHDOHZUCDORRBLU-BQJWPVKWSA-N
XLogP1.87
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.16
LogP ≤ 51.87
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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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2,3-diiodoprop-1-enyl)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2,3-diiodoprop-1-enyl)oxan-2-yl]methyl acetate (CID 91413044) is [(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2,3-diiodoprop-1-enyl)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2,3-diiodoprop-1-enyl)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2,3-diiodoprop-1-enyl)oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](C=C(I)CI)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2,3-diiodoprop-1-enyl)oxan-2-yl]methyl acetate?
The InChIKey is HDOHZUCDORRBLU-BQJWPVKWSA-N. The full InChI is InChI=1S/C17H22I2O9/c1-8(20)24-7-14-16(26-10(3)22)17(27-11(4)23)15(25-9(2)21)13(28-14)5-12(19)6-18/h5,13-17H,6-7H2,1-4H3/t13-,14+,15-,16-,17+/m0/s1.
What are the key properties of [(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2,3-diiodoprop-1-enyl)oxan-2-yl]methyl acetate?
[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2,3-diiodoprop-1-enyl)oxan-2-yl]methyl acetate has a molecular weight of 624.16 g/mol, XLogP of 1.87, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(2,3-diiodoprop-1-enyl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 91413044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).