[3-methyl-1-[3-methyl-1-oxo-1-(2,3,4,5,6-pentahydroxyhexoxy)pentan-2-yl]oxy-1-oxobutan-2-yl] 2-hydroxy-3-methylpentanoate

C23H42O12 — CID 75528808

About [3-methyl-1-[3-methyl-1-oxo-1-(2,3,4,5,6-pentahydroxyhexoxy)pentan-2-yl]oxy-1-oxobutan-2-yl] 2-hydroxy-3-methylpentanoate

[3-methyl-1-[3-methyl-1-oxo-1-(2,3,4,5,6-pentahydroxyhexoxy)pentan-2-yl]oxy-1-oxobutan-2-yl] 2-hydroxy-3-methylpentanoate (PubChem CID 75528808) has the molecular formula C23H42O12 and a molecular weight of 510.58 g/mol. Its IUPAC name is [3-methyl-1-[3-methyl-1-oxo-1-(2,3,4,5,6-pentahydroxyhexoxy)pentan-2-yl]oxy-1-oxobutan-2-yl] 2-hydroxy-3-methylpentanoate.

Molecular Properties

• Compound Name: [3-methyl-1-[3-methyl-1-oxo-1-(2,3,4,5,6-pentahydroxyhexoxy)pentan-2-yl]oxy-1-oxobutan-2-yl] 2-hydroxy-3-methylpentanoate
• PubChem CID: 75528808
• Molecular Formula: C23H42O12
• Molecular Weight: 510.58 g/mol
• Exact Mass: 510.27
• IUPAC Name: [3-methyl-1-[3-methyl-1-oxo-1-(2,3,4,5,6-pentahydroxyhexoxy)pentan-2-yl]oxy-1-oxobutan-2-yl] 2-hydroxy-3-methylpentanoate
• SMILES: CCC(C)C(O)C(=O)OC(C(=O)OC(C(=O)OCC(O)C(O)C(O)C(O)CO)C(C)CC)C(C)C
• InChI: InChI=1S/C23H42O12/c1-7-12(5)16(27)21(30)34-19(11(3)4)23(32)35-20(13(6)8-2)22(31)33-10-15(26)18(29)17(28)14(25)9-24/h11-20,24-29H,7-10H2,1-6H3
• InChIKey: NJYYDRBRLSOFNG-UHFFFAOYSA-N
• XLogP: -1.10
• TPSA: 200.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	510.58
LogP ≤ 5	-1.10
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-methyl-1-[3-methyl-1-oxo-1-(2,3,4,5,6-pentahydroxyhexoxy)pentan-2-yl]oxy-1-oxobutan-2-yl] 2-hydroxy-3-methylpentanoate?

The IUPAC name of [3-methyl-1-[3-methyl-1-oxo-1-(2,3,4,5,6-pentahydroxyhexoxy)pentan-2-yl]oxy-1-oxobutan-2-yl] 2-hydroxy-3-methylpentanoate (CID 75528808) is [3-methyl-1-[3-methyl-1-oxo-1-(2,3,4,5,6-pentahydroxyhexoxy)pentan-2-yl]oxy-1-oxobutan-2-yl] 2-hydroxy-3-methylpentanoate.

What is the SMILES notation for [3-methyl-1-[3-methyl-1-oxo-1-(2,3,4,5,6-pentahydroxyhexoxy)pentan-2-yl]oxy-1-oxobutan-2-yl] 2-hydroxy-3-methylpentanoate?

The canonical SMILES for [3-methyl-1-[3-methyl-1-oxo-1-(2,3,4,5,6-pentahydroxyhexoxy)pentan-2-yl]oxy-1-oxobutan-2-yl] 2-hydroxy-3-methylpentanoate is CCC(C)C(O)C(=O)OC(C(=O)OC(C(=O)OCC(O)C(O)C(O)C(O)CO)C(C)CC)C(C)C.

What is the InChIKey of [3-methyl-1-[3-methyl-1-oxo-1-(2,3,4,5,6-pentahydroxyhexoxy)pentan-2-yl]oxy-1-oxobutan-2-yl] 2-hydroxy-3-methylpentanoate?

The InChIKey is NJYYDRBRLSOFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O12/c1-7-12(5)16(27)21(30)34-19(11(3)4)23(32)35-20(13(6)8-2)22(31)33-10-15(26)18(29)17(28)14(25)9-24/h11-20,24-29H,7-10H2,1-6H3.

What are the key properties of [3-methyl-1-[3-methyl-1-oxo-1-(2,3,4,5,6-pentahydroxyhexoxy)pentan-2-yl]oxy-1-oxobutan-2-yl] 2-hydroxy-3-methylpentanoate?

[3-methyl-1-[3-methyl-1-oxo-1-(2,3,4,5,6-pentahydroxyhexoxy)pentan-2-yl]oxy-1-oxobutan-2-yl] 2-hydroxy-3-methylpentanoate has a molecular weight of 510.58 g/mol, XLogP of -1.10, 16 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-methyl-1-[3-methyl-1-oxo-1-(2,3,4,5,6-pentahydroxyhexoxy)pentan-2-yl]oxy-1-oxobutan-2-yl] 2-hydroxy-3-methylpentanoate is sourced from PubChem (CID 75528808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).