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

C22H25IO12 — CID 11786803

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

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(3-acetyloxy-5-iodophenoxy)oxan-2-yl]methyl acetate (PubChem CID 11786803) has the molecular formula C22H25IO12 and a molecular weight of 608.33 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(3-acetyloxy-5-iodophenoxy)oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(3-acetyloxy-5-iodophenoxy)oxan-2-yl]methyl acetate
• PubChem CID: 11786803
• Molecular Formula: C22H25IO12
• Molecular Weight: 608.33 g/mol
• Exact Mass: 608.04
• IUPAC Name: [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(3-acetyloxy-5-iodophenoxy)oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2cc(I)cc(OC(C)=O)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C22H25IO12/c1-10(24)29-9-18-19(31-12(3)26)20(32-13(4)27)21(33-14(5)28)22(35-18)34-17-7-15(23)6-16(8-17)30-11(2)25/h6-8,18-22H,9H2,1-5H3/t18-,19-,20+,21-,22-/m1/s1
• InChIKey: XDJWDSLOEPPLAA-QMCAAQAGSA-N
• XLogP: 1.68
• TPSA: 149.96 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.33
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(3-acetyloxy-5-iodophenoxy)oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(3-acetyloxy-5-iodophenoxy)oxan-2-yl]methyl acetate (CID 11786803) is [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(3-acetyloxy-5-iodophenoxy)oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(3-acetyloxy-5-iodophenoxy)oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(3-acetyloxy-5-iodophenoxy)oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](Oc2cc(I)cc(OC(C)=O)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(3-acetyloxy-5-iodophenoxy)oxan-2-yl]methyl acetate?

The InChIKey is XDJWDSLOEPPLAA-QMCAAQAGSA-N. The full InChI is InChI=1S/C22H25IO12/c1-10(24)29-9-18-19(31-12(3)26)20(32-13(4)27)21(33-14(5)28)22(35-18)34-17-7-15(23)6-16(8-17)30-11(2)25/h6-8,18-22H,9H2,1-5H3/t18-,19-,20+,21-,22-/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(3-acetyloxy-5-iodophenoxy)oxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(3-acetyloxy-5-iodophenoxy)oxan-2-yl]methyl acetate has a molecular weight of 608.33 g/mol, XLogP of 1.68, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(3-acetyloxy-5-iodophenoxy)oxan-2-yl]methyl acetate is sourced from PubChem (CID 11786803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).