[(3S,5S,6S)-4,5-diacetyloxy-6-[(3S,4S,6R)-4,5-diacetyloxy-2-(iodomethyl)-6-methoxyoxan-3-yl]oxy-2-(iodomethyl)oxan-3-yl] acetate

C23H32I2O14 — CID 176726423

About [(3S,5S,6S)-4,5-diacetyloxy-6-[(3S,4S,6R)-4,5-diacetyloxy-2-(iodomethyl)-6-methoxyoxan-3-yl]oxy-2-(iodomethyl)oxan-3-yl] acetate

[(3S,5S,6S)-4,5-diacetyloxy-6-[(3S,4S,6R)-4,5-diacetyloxy-2-(iodomethyl)-6-methoxyoxan-3-yl]oxy-2-(iodomethyl)oxan-3-yl] acetate (PubChem CID 176726423) has the molecular formula C23H32I2O14 and a molecular weight of 786.30 g/mol. Its IUPAC name is [(3S,5S,6S)-4,5-diacetyloxy-6-[(3S,4S,6R)-4,5-diacetyloxy-2-(iodomethyl)-6-methoxyoxan-3-yl]oxy-2-(iodomethyl)oxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(3S,5S,6S)-4,5-diacetyloxy-6-[(3S,4S,6R)-4,5-diacetyloxy-2-(iodomethyl)-6-methoxyoxan-3-yl]oxy-2-(iodomethyl)oxan-3-yl] acetate
• PubChem CID: 176726423
• Molecular Formula: C23H32I2O14
• Molecular Weight: 786.30 g/mol
• Exact Mass: 785.99
• IUPAC Name: [(3S,5S,6S)-4,5-diacetyloxy-6-[(3S,4S,6R)-4,5-diacetyloxy-2-(iodomethyl)-6-methoxyoxan-3-yl]oxy-2-(iodomethyl)oxan-3-yl] acetate
• SMILES: CO[C@@H]1OC(CI)[C@@H](O[C@H]2OC(CI)[C@@H](OC(C)=O)C(OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C23H32I2O14/c1-9(26)32-16-14(7-24)38-23(21(36-13(5)30)18(16)33-10(2)27)39-17-15(8-25)37-22(31-6)20(35-12(4)29)19(17)34-11(3)28/h14-23H,7-8H2,1-6H3/t14?,15?,16-,17-,18?,19+,20?,21+,22-,23-/m1/s1
• InChIKey: PULFWUPISJDIAG-LZBZEINLSA-N
• XLogP: 1.00
• TPSA: 168.42 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.30
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

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'}

Frequently Asked Questions

What is the IUPAC name of [(3S,5S,6S)-4,5-diacetyloxy-6-[(3S,4S,6R)-4,5-diacetyloxy-2-(iodomethyl)-6-methoxyoxan-3-yl]oxy-2-(iodomethyl)oxan-3-yl] acetate?

The IUPAC name of [(3S,5S,6S)-4,5-diacetyloxy-6-[(3S,4S,6R)-4,5-diacetyloxy-2-(iodomethyl)-6-methoxyoxan-3-yl]oxy-2-(iodomethyl)oxan-3-yl] acetate (CID 176726423) is [(3S,5S,6S)-4,5-diacetyloxy-6-[(3S,4S,6R)-4,5-diacetyloxy-2-(iodomethyl)-6-methoxyoxan-3-yl]oxy-2-(iodomethyl)oxan-3-yl] acetate.

What is the SMILES notation for [(3S,5S,6S)-4,5-diacetyloxy-6-[(3S,4S,6R)-4,5-diacetyloxy-2-(iodomethyl)-6-methoxyoxan-3-yl]oxy-2-(iodomethyl)oxan-3-yl] acetate?

The canonical SMILES for [(3S,5S,6S)-4,5-diacetyloxy-6-[(3S,4S,6R)-4,5-diacetyloxy-2-(iodomethyl)-6-methoxyoxan-3-yl]oxy-2-(iodomethyl)oxan-3-yl] acetate is CO[C@@H]1OC(CI)[C@@H](O[C@H]2OC(CI)[C@@H](OC(C)=O)C(OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)C1OC(C)=O.

What is the InChIKey of [(3S,5S,6S)-4,5-diacetyloxy-6-[(3S,4S,6R)-4,5-diacetyloxy-2-(iodomethyl)-6-methoxyoxan-3-yl]oxy-2-(iodomethyl)oxan-3-yl] acetate?

The InChIKey is PULFWUPISJDIAG-LZBZEINLSA-N. The full InChI is InChI=1S/C23H32I2O14/c1-9(26)32-16-14(7-24)38-23(21(36-13(5)30)18(16)33-10(2)27)39-17-15(8-25)37-22(31-6)20(35-12(4)29)19(17)34-11(3)28/h14-23H,7-8H2,1-6H3/t14?,15?,16-,17-,18?,19+,20?,21+,22-,23-/m1/s1.

What are the key properties of [(3S,5S,6S)-4,5-diacetyloxy-6-[(3S,4S,6R)-4,5-diacetyloxy-2-(iodomethyl)-6-methoxyoxan-3-yl]oxy-2-(iodomethyl)oxan-3-yl] acetate?

[(3S,5S,6S)-4,5-diacetyloxy-6-[(3S,4S,6R)-4,5-diacetyloxy-2-(iodomethyl)-6-methoxyoxan-3-yl]oxy-2-(iodomethyl)oxan-3-yl] acetate has a molecular weight of 786.30 g/mol, XLogP of 1.00, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,5S,6S)-4,5-diacetyloxy-6-[(3S,4S,6R)-4,5-diacetyloxy-2-(iodomethyl)-6-methoxyoxan-3-yl]oxy-2-(iodomethyl)oxan-3-yl] acetate is sourced from PubChem (CID 176726423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).