methyl 9-[(2R,5R)-3-[(2-acetyloxybenzoyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate

C25H37NO10 — CID 59939231

About methyl 9-[(2R,5R)-3-[(2-acetyloxybenzoyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate

methyl 9-[(2R,5R)-3-[(2-acetyloxybenzoyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate (PubChem CID 59939231) has the molecular formula C25H37NO10 and a molecular weight of 511.57 g/mol. Its IUPAC name is methyl 9-[(2R,5R)-3-[(2-acetyloxybenzoyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate.

Molecular Properties

• Compound Name: methyl 9-[(2R,5R)-3-[(2-acetyloxybenzoyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate
• PubChem CID: 59939231
• Molecular Formula: C25H37NO10
• Molecular Weight: 511.57 g/mol
• Exact Mass: 511.24
• IUPAC Name: methyl 9-[(2R,5R)-3-[(2-acetyloxybenzoyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate
• SMILES: COC(=O)CCCCCCCCO[C@@H]1OC(CO)[C@H](O)C(O)C1NC(=O)c1ccccc1OC(C)=O
• InChI: InChI=1S/C25H37NO10/c1-16(28)35-18-12-9-8-11-17(18)24(32)26-21-23(31)22(30)19(15-27)36-25(21)34-14-10-6-4-3-5-7-13-20(29)33-2/h8-9,11-12,19,21-23,25,27,30-31H,3-7,10,13-15H2,1-2H3,(H,26,32)/t19?,21?,22-,23?,25+/m0/s1
• InChIKey: JYCKHJHEEJYARQ-AUFPIVKFSA-N
• XLogP: 1.07
• TPSA: 160.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.57
LogP ≤ 5	1.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 9-[(2R,5R)-3-[(2-acetyloxybenzoyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate?

The IUPAC name of methyl 9-[(2R,5R)-3-[(2-acetyloxybenzoyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate (CID 59939231) is methyl 9-[(2R,5R)-3-[(2-acetyloxybenzoyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate.

What is the SMILES notation for methyl 9-[(2R,5R)-3-[(2-acetyloxybenzoyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate?

The canonical SMILES for methyl 9-[(2R,5R)-3-[(2-acetyloxybenzoyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate is COC(=O)CCCCCCCCO[C@@H]1OC(CO)[C@H](O)C(O)C1NC(=O)c1ccccc1OC(C)=O.

What is the InChIKey of methyl 9-[(2R,5R)-3-[(2-acetyloxybenzoyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate?

The InChIKey is JYCKHJHEEJYARQ-AUFPIVKFSA-N. The full InChI is InChI=1S/C25H37NO10/c1-16(28)35-18-12-9-8-11-17(18)24(32)26-21-23(31)22(30)19(15-27)36-25(21)34-14-10-6-4-3-5-7-13-20(29)33-2/h8-9,11-12,19,21-23,25,27,30-31H,3-7,10,13-15H2,1-2H3,(H,26,32)/t19?,21?,22-,23?,25+/m0/s1.

What are the key properties of methyl 9-[(2R,5R)-3-[(2-acetyloxybenzoyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate?

methyl 9-[(2R,5R)-3-[(2-acetyloxybenzoyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate has a molecular weight of 511.57 g/mol, XLogP of 1.07, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 9-[(2R,5R)-3-[(2-acetyloxybenzoyl)amino]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate is sourced from PubChem (CID 59939231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).