[(1S,4R,5S,6R)-4,5,6-triacetyloxy-3-iodocyclohex-2-en-1-yl] acetate

C14H17IO8 — CID 11178166

IUPAC[(1S,4R,5S,6R)-4,5,6-triacetyloxy-3-iodocyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)C(I)=C[C@@H]1OC(C)=O
InChIInChI=1S/C14H17IO8/c1-6(16)20-11-5-10(15)12(21-7(2)17)14(23-9(4)19)13(11)22-8(3)18/h5,11-14H,1-4H3/t11-,12-,13+,14+/m0/s1
InChIKeyDJUQISAVYXROEP-IGQOVBAYSA-N
MW440.19 g/mol
LogP1.05
Rot. Bonds4

About [(1S,4R,5S,6R)-4,5,6-triacetyloxy-3-iodocyclohex-2-en-1-yl] acetate

[(1S,4R,5S,6R)-4,5,6-triacetyloxy-3-iodocyclohex-2-en-1-yl] acetate (PubChem CID 11178166) has the molecular formula C14H17IO8 and a molecular weight of 440.19 g/mol. Its IUPAC name is [(1S,4R,5S,6R)-4,5,6-triacetyloxy-3-iodocyclohex-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,4R,5S,6R)-4,5,6-triacetyloxy-3-iodocyclohex-2-en-1-yl] acetate
PubChem CID11178166
Molecular FormulaC14H17IO8
Molecular Weight440.19 g/mol
Exact Mass440.00
IUPAC Name[(1S,4R,5S,6R)-4,5,6-triacetyloxy-3-iodocyclohex-2-en-1-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)C(I)=C[C@@H]1OC(C)=O
InChIInChI=1S/C14H17IO8/c1-6(16)20-11-5-10(15)12(21-7(2)17)14(23-9(4)19)13(11)22-8(3)18/h5,11-14H,1-4H3/t11-,12-,13+,14+/m0/s1
InChIKeyDJUQISAVYXROEP-IGQOVBAYSA-N
XLogP1.05
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.19
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,4R,5S,6R)-4,5,6-triacetyloxy-3-iodocyclohex-2-en-1-yl] acetate?
The IUPAC name of [(1S,4R,5S,6R)-4,5,6-triacetyloxy-3-iodocyclohex-2-en-1-yl] acetate (CID 11178166) is [(1S,4R,5S,6R)-4,5,6-triacetyloxy-3-iodocyclohex-2-en-1-yl] acetate.
What is the SMILES notation for [(1S,4R,5S,6R)-4,5,6-triacetyloxy-3-iodocyclohex-2-en-1-yl] acetate?
The canonical SMILES for [(1S,4R,5S,6R)-4,5,6-triacetyloxy-3-iodocyclohex-2-en-1-yl] acetate is CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)C(I)=C[C@@H]1OC(C)=O.
What is the InChIKey of [(1S,4R,5S,6R)-4,5,6-triacetyloxy-3-iodocyclohex-2-en-1-yl] acetate?
The InChIKey is DJUQISAVYXROEP-IGQOVBAYSA-N. The full InChI is InChI=1S/C14H17IO8/c1-6(16)20-11-5-10(15)12(21-7(2)17)14(23-9(4)19)13(11)22-8(3)18/h5,11-14H,1-4H3/t11-,12-,13+,14+/m0/s1.
What are the key properties of [(1S,4R,5S,6R)-4,5,6-triacetyloxy-3-iodocyclohex-2-en-1-yl] acetate?
[(1S,4R,5S,6R)-4,5,6-triacetyloxy-3-iodocyclohex-2-en-1-yl] acetate has a molecular weight of 440.19 g/mol, XLogP of 1.05, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,5S,6R)-4,5,6-triacetyloxy-3-iodocyclohex-2-en-1-yl] acetate is sourced from PubChem (CID 11178166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).