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

C22H40O12 — CID 70131310

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

methyl 9-[(2S,3R,4S,5S,6R)-3-[(2R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate (PubChem CID 70131310) has the molecular formula C22H40O12 and a molecular weight of 496.55 g/mol. Its IUPAC name is methyl 9-[(2S,3R,4S,5S,6R)-3-[(2R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate.

Molecular Properties

• Compound Name: methyl 9-[(2S,3R,4S,5S,6R)-3-[(2R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate
• PubChem CID: 70131310
• Molecular Formula: C22H40O12
• Molecular Weight: 496.55 g/mol
• Exact Mass: 496.25
• IUPAC Name: methyl 9-[(2S,3R,4S,5S,6R)-3-[(2R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-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]1O[C@@H]1C[C@H](O)[C@@H](O)[C@@H](CO)O1
• InChI: InChI=1S/C22H40O12/c1-30-16(26)8-6-4-2-3-5-7-9-31-22-21(20(29)19(28)15(12-24)33-22)34-17-10-13(25)18(27)14(11-23)32-17/h13-15,17-25,27-29H,2-12H2,1H3/t13-,14+,15+,17+,18+,19+,20-,21+,22-/m0/s1
• InChIKey: USPQQTAIVBCJSI-CJQDEXFLSA-N
• XLogP: -1.44
• TPSA: 184.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	496.55
LogP ≤ 5	-1.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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,3R,4S,5S,6R)-3-[(2R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate?

The IUPAC name of methyl 9-[(2S,3R,4S,5S,6R)-3-[(2R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate (CID 70131310) is methyl 9-[(2S,3R,4S,5S,6R)-3-[(2R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate.

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

The canonical SMILES for methyl 9-[(2S,3R,4S,5S,6R)-3-[(2R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-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]1O[C@@H]1C[C@H](O)[C@@H](O)[C@@H](CO)O1.

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

The InChIKey is USPQQTAIVBCJSI-CJQDEXFLSA-N. The full InChI is InChI=1S/C22H40O12/c1-30-16(26)8-6-4-2-3-5-7-9-31-22-21(20(29)19(28)15(12-24)33-22)34-17-10-13(25)18(27)14(11-23)32-17/h13-15,17-25,27-29H,2-12H2,1H3/t13-,14+,15+,17+,18+,19+,20-,21+,22-/m0/s1.

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

methyl 9-[(2S,3R,4S,5S,6R)-3-[(2R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate has a molecular weight of 496.55 g/mol, XLogP of -1.44, 14 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 9-[(2S,3R,4S,5S,6R)-3-[(2R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate is sourced from PubChem (CID 70131310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).