methyl 9-[(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate

C22H40O13 — CID 11203045

About methyl 9-[(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate

methyl 9-[(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate (PubChem CID 11203045) has the molecular formula C22H40O13 and a molecular weight of 512.55 g/mol. Its IUPAC name is methyl 9-[(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate.

Molecular Properties

• Compound Name: methyl 9-[(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate
• PubChem CID: 11203045
• Molecular Formula: C22H40O13
• Molecular Weight: 512.55 g/mol
• Exact Mass: 512.25
• IUPAC Name: methyl 9-[(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate
• SMILES: COC(=O)CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@H](O)CO)[C@H](O)[C@H]2O)[C@@H]1O
• InChI: InChI=1S/C22H40O13/c1-31-14(26)8-6-4-2-3-5-7-9-32-21-18(30)20(15(27)13(11-24)33-21)35-22-17(29)16(28)19(34-22)12(25)10-23/h12-13,15-25,27-30H,2-11H2,1H3/t12-,13-,15-,16-,17-,18+,19+,20+,21+,22+/m1/s1
• InChIKey: DMLWEIZOPDGMNN-LTOFVGMSSA-N
• XLogP: -2.47
• TPSA: 204.83 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	512.55
LogP ≤ 5	-2.47
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 9-[(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate?

The IUPAC name of methyl 9-[(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate (CID 11203045) is methyl 9-[(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate.

What is the SMILES notation for methyl 9-[(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate?

The canonical SMILES for methyl 9-[(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate is COC(=O)CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@H](O)CO)[C@H](O)[C@H]2O)[C@@H]1O.

What is the InChIKey of methyl 9-[(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate?

The InChIKey is DMLWEIZOPDGMNN-LTOFVGMSSA-N. The full InChI is InChI=1S/C22H40O13/c1-31-14(26)8-6-4-2-3-5-7-9-32-21-18(30)20(15(27)13(11-24)33-21)35-22-17(29)16(28)19(34-22)12(25)10-23/h12-13,15-25,27-30H,2-11H2,1H3/t12-,13-,15-,16-,17-,18+,19+,20+,21+,22+/m1/s1.

What are the key properties of methyl 9-[(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate?

methyl 9-[(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate has a molecular weight of 512.55 g/mol, XLogP of -2.47, 15 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 9-[(2S,3S,4S,5R,6R)-4-[(2S,3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate is sourced from PubChem (CID 11203045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).