[(3S)-6-[(3S,5S)-5-acetamido-2-formyloxy-3-hydroxy-6-methoxyoxan-4-yl]oxy-4-hydroxy-3-methoxyoxan-2-yl]oxymethanolate

C16H26NO12- — CID 140605686

About [(3S)-6-[(3S,5S)-5-acetamido-2-formyloxy-3-hydroxy-6-methoxyoxan-4-yl]oxy-4-hydroxy-3-methoxyoxan-2-yl]oxymethanolate

[(3S)-6-[(3S,5S)-5-acetamido-2-formyloxy-3-hydroxy-6-methoxyoxan-4-yl]oxy-4-hydroxy-3-methoxyoxan-2-yl]oxymethanolate (PubChem CID 140605686) has the molecular formula C16H26NO12- and a molecular weight of 424.38 g/mol. Its IUPAC name is [(3S)-6-[(3S,5S)-5-acetamido-2-formyloxy-3-hydroxy-6-methoxyoxan-4-yl]oxy-4-hydroxy-3-methoxyoxan-2-yl]oxymethanolate.

Molecular Properties

• Compound Name: [(3S)-6-[(3S,5S)-5-acetamido-2-formyloxy-3-hydroxy-6-methoxyoxan-4-yl]oxy-4-hydroxy-3-methoxyoxan-2-yl]oxymethanolate
• PubChem CID: 140605686
• Molecular Formula: C16H26NO12-
• Molecular Weight: 424.38 g/mol
• Exact Mass: 424.15
• IUPAC Name: [(3S)-6-[(3S,5S)-5-acetamido-2-formyloxy-3-hydroxy-6-methoxyoxan-4-yl]oxy-4-hydroxy-3-methoxyoxan-2-yl]oxymethanolate
• SMILES: COC1OC(OC=O)[C@@H](O)C(OC2CC(O)[C@H](OC)C(OC[O-])O2)[C@@H]1NC(C)=O
• InChI: InChI=1S/C16H26NO12/c1-7(20)17-10-13(11(22)15(25-5-18)29-14(10)24-3)27-9-4-8(21)12(23-2)16(28-9)26-6-19/h5,8-16,21-22H,4,6H2,1-3H3,(H,17,20)/q-1/t8?,9?,10-,11-,12-,13?,14?,15?,16?/m0/s1
• InChIKey: NFLJIYTWMIRFJW-SCDPZEEQSA-N
• XLogP: -3.48
• TPSA: 174.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.38
LogP ≤ 5	-3.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S)-6-[(3S,5S)-5-acetamido-2-formyloxy-3-hydroxy-6-methoxyoxan-4-yl]oxy-4-hydroxy-3-methoxyoxan-2-yl]oxymethanolate?

The IUPAC name of [(3S)-6-[(3S,5S)-5-acetamido-2-formyloxy-3-hydroxy-6-methoxyoxan-4-yl]oxy-4-hydroxy-3-methoxyoxan-2-yl]oxymethanolate (CID 140605686) is [(3S)-6-[(3S,5S)-5-acetamido-2-formyloxy-3-hydroxy-6-methoxyoxan-4-yl]oxy-4-hydroxy-3-methoxyoxan-2-yl]oxymethanolate.

What is the SMILES notation for [(3S)-6-[(3S,5S)-5-acetamido-2-formyloxy-3-hydroxy-6-methoxyoxan-4-yl]oxy-4-hydroxy-3-methoxyoxan-2-yl]oxymethanolate?

The canonical SMILES for [(3S)-6-[(3S,5S)-5-acetamido-2-formyloxy-3-hydroxy-6-methoxyoxan-4-yl]oxy-4-hydroxy-3-methoxyoxan-2-yl]oxymethanolate is COC1OC(OC=O)[C@@H](O)C(OC2CC(O)[C@H](OC)C(OC[O-])O2)[C@@H]1NC(C)=O.

What is the InChIKey of [(3S)-6-[(3S,5S)-5-acetamido-2-formyloxy-3-hydroxy-6-methoxyoxan-4-yl]oxy-4-hydroxy-3-methoxyoxan-2-yl]oxymethanolate?

The InChIKey is NFLJIYTWMIRFJW-SCDPZEEQSA-N. The full InChI is InChI=1S/C16H26NO12/c1-7(20)17-10-13(11(22)15(25-5-18)29-14(10)24-3)27-9-4-8(21)12(23-2)16(28-9)26-6-19/h5,8-16,21-22H,4,6H2,1-3H3,(H,17,20)/q-1/t8?,9?,10-,11-,12-,13?,14?,15?,16?/m0/s1.

What are the key properties of [(3S)-6-[(3S,5S)-5-acetamido-2-formyloxy-3-hydroxy-6-methoxyoxan-4-yl]oxy-4-hydroxy-3-methoxyoxan-2-yl]oxymethanolate?

[(3S)-6-[(3S,5S)-5-acetamido-2-formyloxy-3-hydroxy-6-methoxyoxan-4-yl]oxy-4-hydroxy-3-methoxyoxan-2-yl]oxymethanolate has a molecular weight of 424.38 g/mol, XLogP of -3.48, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-6-[(3S,5S)-5-acetamido-2-formyloxy-3-hydroxy-6-methoxyoxan-4-yl]oxy-4-hydroxy-3-methoxyoxan-2-yl]oxymethanolate is sourced from PubChem (CID 140605686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).