[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]oxyoxolan-2-yl]methyl nonanoate

C21H38O12 — CID 20836624

About [(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]oxyoxolan-2-yl]methyl nonanoate

[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]oxyoxolan-2-yl]methyl nonanoate (PubChem CID 20836624) has the molecular formula C21H38O12 and a molecular weight of 482.52 g/mol. Its IUPAC name is [(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]oxyoxolan-2-yl]methyl nonanoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]oxyoxolan-2-yl]methyl nonanoate
• PubChem CID: 20836624
• Molecular Formula: C21H38O12
• Molecular Weight: 482.52 g/mol
• Exact Mass: 482.24
• IUPAC Name: [(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]oxyoxolan-2-yl]methyl nonanoate
• SMILES: CCCCCCCCC(=O)OC[C@H]1O[C@@](CO)(O[C@H]2O[C@@H](OC)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C21H38O12/c1-3-4-5-6-7-8-9-13(23)30-10-12-14(24)18(28)21(11-22,32-12)33-20-17(27)15(25)16(26)19(29-2)31-20/h12,14-20,22,24-28H,3-11H2,1-2H3/t12-,14-,15+,16+,17+,18+,19-,20-,21+/m1/s1
• InChIKey: XFJHZQYCNRJKHB-YXGKGTLTSA-N
• XLogP: -1.48
• TPSA: 184.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	482.52
LogP ≤ 5	-1.48
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 [(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]oxyoxolan-2-yl]methyl nonanoate?

The IUPAC name of [(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]oxyoxolan-2-yl]methyl nonanoate (CID 20836624) is [(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]oxyoxolan-2-yl]methyl nonanoate.

What is the SMILES notation for [(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]oxyoxolan-2-yl]methyl nonanoate?

The canonical SMILES for [(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]oxyoxolan-2-yl]methyl nonanoate is CCCCCCCCC(=O)OC[C@H]1O[C@@](CO)(O[C@H]2O[C@@H](OC)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O.

What is the InChIKey of [(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]oxyoxolan-2-yl]methyl nonanoate?

The InChIKey is XFJHZQYCNRJKHB-YXGKGTLTSA-N. The full InChI is InChI=1S/C21H38O12/c1-3-4-5-6-7-8-9-13(23)30-10-12-14(24)18(28)21(11-22,32-12)33-20-17(27)15(25)16(26)19(29-2)31-20/h12,14-20,22,24-28H,3-11H2,1-2H3/t12-,14-,15+,16+,17+,18+,19-,20-,21+/m1/s1.

What are the key properties of [(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]oxyoxolan-2-yl]methyl nonanoate?

[(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]oxyoxolan-2-yl]methyl nonanoate has a molecular weight of 482.52 g/mol, XLogP of -1.48, 13 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]oxyoxolan-2-yl]methyl nonanoate is sourced from PubChem (CID 20836624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).