4,5-dihydroxy-6-[3-hydroxy-2-(hydroxymethyl)-6-methoxy-5-(2-oxoethylamino)oxan-4-yl]oxy-3-methoxy-N-(2-oxoethyl)oxane-2-carboxamide

C18H30N2O12 — CID 118179876

About 4,5-dihydroxy-6-[3-hydroxy-2-(hydroxymethyl)-6-methoxy-5-(2-oxoethylamino)oxan-4-yl]oxy-3-methoxy-N-(2-oxoethyl)oxane-2-carboxamide

4,5-dihydroxy-6-[3-hydroxy-2-(hydroxymethyl)-6-methoxy-5-(2-oxoethylamino)oxan-4-yl]oxy-3-methoxy-N-(2-oxoethyl)oxane-2-carboxamide (PubChem CID 118179876) has the molecular formula C18H30N2O12 and a molecular weight of 466.44 g/mol. Its IUPAC name is 4,5-dihydroxy-6-[3-hydroxy-2-(hydroxymethyl)-6-methoxy-5-(2-oxoethylamino)oxan-4-yl]oxy-3-methoxy-N-(2-oxoethyl)oxane-2-carboxamide.

Molecular Properties

• Compound Name: 4,5-dihydroxy-6-[3-hydroxy-2-(hydroxymethyl)-6-methoxy-5-(2-oxoethylamino)oxan-4-yl]oxy-3-methoxy-N-(2-oxoethyl)oxane-2-carboxamide
• PubChem CID: 118179876
• Molecular Formula: C18H30N2O12
• Molecular Weight: 466.44 g/mol
• Exact Mass: 466.18
• IUPAC Name: 4,5-dihydroxy-6-[3-hydroxy-2-(hydroxymethyl)-6-methoxy-5-(2-oxoethylamino)oxan-4-yl]oxy-3-methoxy-N-(2-oxoethyl)oxane-2-carboxamide
• SMILES: COC1OC(CO)C(O)C(OC2OC(C(=O)NCC=O)C(OC)C(O)C2O)C1NCC=O
• InChI: InChI=1S/C18H30N2O12/c1-28-14-11(25)12(26)18(32-15(14)16(27)20-4-6-22)31-13-9(19-3-5-21)17(29-2)30-8(7-23)10(13)24/h5-6,8-15,17-19,23-26H,3-4,7H2,1-2H3,(H,20,27)
• InChIKey: HEGKPUHAFBZBPN-UHFFFAOYSA-N
• XLogP: -4.97
• TPSA: 202.34 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	466.44
LogP ≤ 5	-4.97
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxy-6-[3-hydroxy-2-(hydroxymethyl)-6-methoxy-5-(2-oxoethylamino)oxan-4-yl]oxy-3-methoxy-N-(2-oxoethyl)oxane-2-carboxamide?

The IUPAC name of 4,5-dihydroxy-6-[3-hydroxy-2-(hydroxymethyl)-6-methoxy-5-(2-oxoethylamino)oxan-4-yl]oxy-3-methoxy-N-(2-oxoethyl)oxane-2-carboxamide (CID 118179876) is 4,5-dihydroxy-6-[3-hydroxy-2-(hydroxymethyl)-6-methoxy-5-(2-oxoethylamino)oxan-4-yl]oxy-3-methoxy-N-(2-oxoethyl)oxane-2-carboxamide.

What is the SMILES notation for 4,5-dihydroxy-6-[3-hydroxy-2-(hydroxymethyl)-6-methoxy-5-(2-oxoethylamino)oxan-4-yl]oxy-3-methoxy-N-(2-oxoethyl)oxane-2-carboxamide?

The canonical SMILES for 4,5-dihydroxy-6-[3-hydroxy-2-(hydroxymethyl)-6-methoxy-5-(2-oxoethylamino)oxan-4-yl]oxy-3-methoxy-N-(2-oxoethyl)oxane-2-carboxamide is COC1OC(CO)C(O)C(OC2OC(C(=O)NCC=O)C(OC)C(O)C2O)C1NCC=O.

What is the InChIKey of 4,5-dihydroxy-6-[3-hydroxy-2-(hydroxymethyl)-6-methoxy-5-(2-oxoethylamino)oxan-4-yl]oxy-3-methoxy-N-(2-oxoethyl)oxane-2-carboxamide?

The InChIKey is HEGKPUHAFBZBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O12/c1-28-14-11(25)12(26)18(32-15(14)16(27)20-4-6-22)31-13-9(19-3-5-21)17(29-2)30-8(7-23)10(13)24/h5-6,8-15,17-19,23-26H,3-4,7H2,1-2H3,(H,20,27).

What are the key properties of 4,5-dihydroxy-6-[3-hydroxy-2-(hydroxymethyl)-6-methoxy-5-(2-oxoethylamino)oxan-4-yl]oxy-3-methoxy-N-(2-oxoethyl)oxane-2-carboxamide?

4,5-dihydroxy-6-[3-hydroxy-2-(hydroxymethyl)-6-methoxy-5-(2-oxoethylamino)oxan-4-yl]oxy-3-methoxy-N-(2-oxoethyl)oxane-2-carboxamide has a molecular weight of 466.44 g/mol, XLogP of -4.97, 11 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-dihydroxy-6-[3-hydroxy-2-(hydroxymethyl)-6-methoxy-5-(2-oxoethylamino)oxan-4-yl]oxy-3-methoxy-N-(2-oxoethyl)oxane-2-carboxamide is sourced from PubChem (CID 118179876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).