[(2S,3R)-3-hydroxy-4-[(1R,2S)-1-hydroxy-1-(7-methoxy-1,3-benzodioxol-5-yl)propan-2-yl]oxy-3-methyl-4-oxobutan-2-yl] hexanoate

C22H32O9 — CID 42632566

About [(2S,3R)-3-hydroxy-4-[(1R,2S)-1-hydroxy-1-(7-methoxy-1,3-benzodioxol-5-yl)propan-2-yl]oxy-3-methyl-4-oxobutan-2-yl] hexanoate

[(2S,3R)-3-hydroxy-4-[(1R,2S)-1-hydroxy-1-(7-methoxy-1,3-benzodioxol-5-yl)propan-2-yl]oxy-3-methyl-4-oxobutan-2-yl] hexanoate (PubChem CID 42632566) has the molecular formula C22H32O9 and a molecular weight of 440.49 g/mol. Its IUPAC name is [(2S,3R)-3-hydroxy-4-[(1R,2S)-1-hydroxy-1-(7-methoxy-1,3-benzodioxol-5-yl)propan-2-yl]oxy-3-methyl-4-oxobutan-2-yl] hexanoate.

Molecular Properties

• Compound Name: [(2S,3R)-3-hydroxy-4-[(1R,2S)-1-hydroxy-1-(7-methoxy-1,3-benzodioxol-5-yl)propan-2-yl]oxy-3-methyl-4-oxobutan-2-yl] hexanoate
• PubChem CID: 42632566
• Molecular Formula: C22H32O9
• Molecular Weight: 440.49 g/mol
• Exact Mass: 440.20
• IUPAC Name: [(2S,3R)-3-hydroxy-4-[(1R,2S)-1-hydroxy-1-(7-methoxy-1,3-benzodioxol-5-yl)propan-2-yl]oxy-3-methyl-4-oxobutan-2-yl] hexanoate
• SMILES: CCCCCC(=O)O[C@@H](C)[C@@](C)(O)C(=O)O[C@@H](C)[C@H](O)c1cc(OC)c2c(c1)OCO2
• InChI: InChI=1S/C22H32O9/c1-6-7-8-9-18(23)31-14(3)22(4,26)21(25)30-13(2)19(24)15-10-16(27-5)20-17(11-15)28-12-29-20/h10-11,13-14,19,24,26H,6-9,12H2,1-5H3/t13-,14-,19-,22+/m0/s1
• InChIKey: UXODTWPHRXLNHZ-GPYTYOPGSA-N
• XLogP: 2.65
• TPSA: 120.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.49
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-hydroxy-4-[(1R,2S)-1-hydroxy-1-(7-methoxy-1,3-benzodioxol-5-yl)propan-2-yl]oxy-3-methyl-4-oxobutan-2-yl] hexanoate?

The IUPAC name of [(2S,3R)-3-hydroxy-4-[(1R,2S)-1-hydroxy-1-(7-methoxy-1,3-benzodioxol-5-yl)propan-2-yl]oxy-3-methyl-4-oxobutan-2-yl] hexanoate (CID 42632566) is [(2S,3R)-3-hydroxy-4-[(1R,2S)-1-hydroxy-1-(7-methoxy-1,3-benzodioxol-5-yl)propan-2-yl]oxy-3-methyl-4-oxobutan-2-yl] hexanoate.

What is the SMILES notation for [(2S,3R)-3-hydroxy-4-[(1R,2S)-1-hydroxy-1-(7-methoxy-1,3-benzodioxol-5-yl)propan-2-yl]oxy-3-methyl-4-oxobutan-2-yl] hexanoate?

The canonical SMILES for [(2S,3R)-3-hydroxy-4-[(1R,2S)-1-hydroxy-1-(7-methoxy-1,3-benzodioxol-5-yl)propan-2-yl]oxy-3-methyl-4-oxobutan-2-yl] hexanoate is CCCCCC(=O)O[C@@H](C)[C@@](C)(O)C(=O)O[C@@H](C)[C@H](O)c1cc(OC)c2c(c1)OCO2.

What is the InChIKey of [(2S,3R)-3-hydroxy-4-[(1R,2S)-1-hydroxy-1-(7-methoxy-1,3-benzodioxol-5-yl)propan-2-yl]oxy-3-methyl-4-oxobutan-2-yl] hexanoate?

The InChIKey is UXODTWPHRXLNHZ-GPYTYOPGSA-N. The full InChI is InChI=1S/C22H32O9/c1-6-7-8-9-18(23)31-14(3)22(4,26)21(25)30-13(2)19(24)15-10-16(27-5)20-17(11-15)28-12-29-20/h10-11,13-14,19,24,26H,6-9,12H2,1-5H3/t13-,14-,19-,22+/m0/s1.

What are the key properties of [(2S,3R)-3-hydroxy-4-[(1R,2S)-1-hydroxy-1-(7-methoxy-1,3-benzodioxol-5-yl)propan-2-yl]oxy-3-methyl-4-oxobutan-2-yl] hexanoate?

[(2S,3R)-3-hydroxy-4-[(1R,2S)-1-hydroxy-1-(7-methoxy-1,3-benzodioxol-5-yl)propan-2-yl]oxy-3-methyl-4-oxobutan-2-yl] hexanoate has a molecular weight of 440.49 g/mol, XLogP of 2.65, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-3-hydroxy-4-[(1R,2S)-1-hydroxy-1-(7-methoxy-1,3-benzodioxol-5-yl)propan-2-yl]oxy-3-methyl-4-oxobutan-2-yl] hexanoate is sourced from PubChem (CID 42632566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).