acetic acid;(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-iodophenoxy)oxane-3,4,5-triol

C22H35IO16 — CID 175384711

About acetic acid;(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-iodophenoxy)oxane-3,4,5-triol

acetic acid;(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-iodophenoxy)oxane-3,4,5-triol (PubChem CID 175384711) has the molecular formula C22H35IO16 and a molecular weight of 682.41 g/mol. Its IUPAC name is acetic acid;(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-iodophenoxy)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: acetic acid;(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-iodophenoxy)oxane-3,4,5-triol
• PubChem CID: 175384711
• Molecular Formula: C22H35IO16
• Molecular Weight: 682.41 g/mol
• Exact Mass: 682.10
• IUPAC Name: acetic acid;(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-iodophenoxy)oxane-3,4,5-triol
• SMILES: CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.OC[C@H]1O[C@@H](Oc2ccc(I)cc2)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C12H15IO6.5C2H4O2/c13-6-1-3-7(4-2-6)18-12-11(17)10(16)9(15)8(5-14)19-12;5*1-2(3)4/h1-4,8-12,14-17H,5H2;5*1H3,(H,3,4)/t8-,9-,10+,11-,12-;;;;;/m1...../s1
• InChIKey: UJOAOAPIJSEIJW-XKNCYHABSA-N
• XLogP: -0.08
• TPSA: 285.88 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	682.41
LogP ≤ 5	-0.08
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetic acid;(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-iodophenoxy)oxane-3,4,5-triol?

The IUPAC name of acetic acid;(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-iodophenoxy)oxane-3,4,5-triol (CID 175384711) is acetic acid;(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-iodophenoxy)oxane-3,4,5-triol.

What is the SMILES notation for acetic acid;(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-iodophenoxy)oxane-3,4,5-triol?

The canonical SMILES for acetic acid;(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-iodophenoxy)oxane-3,4,5-triol is CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.OC[C@H]1O[C@@H](Oc2ccc(I)cc2)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of acetic acid;(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-iodophenoxy)oxane-3,4,5-triol?

The InChIKey is UJOAOAPIJSEIJW-XKNCYHABSA-N. The full InChI is InChI=1S/C12H15IO6.5C2H4O2/c13-6-1-3-7(4-2-6)18-12-11(17)10(16)9(15)8(5-14)19-12;5*1-2(3)4/h1-4,8-12,14-17H,5H2;5*1H3,(H,3,4)/t8-,9-,10+,11-,12-;;;;;/m1...../s1.

What are the key properties of acetic acid;(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-iodophenoxy)oxane-3,4,5-triol?

acetic acid;(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-iodophenoxy)oxane-3,4,5-triol has a molecular weight of 682.41 g/mol, XLogP of -0.08, 3 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(4-iodophenoxy)oxane-3,4,5-triol is sourced from PubChem (CID 175384711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).