[2-methyl-2-[(2S)-1-[(2S)-1-(2-methyl-2-phenylmethoxycarbonylbutoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonylbutyl] 6-hydroxy-3,5-dimethylhexanoate

C33H50O11 — CID 59859180

About [2-methyl-2-[(2S)-1-[(2S)-1-(2-methyl-2-phenylmethoxycarbonylbutoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonylbutyl] 6-hydroxy-3,5-dimethylhexanoate

[2-methyl-2-[(2S)-1-[(2S)-1-(2-methyl-2-phenylmethoxycarbonylbutoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonylbutyl] 6-hydroxy-3,5-dimethylhexanoate (PubChem CID 59859180) has the molecular formula C33H50O11 and a molecular weight of 622.75 g/mol. Its IUPAC name is [2-methyl-2-[(2S)-1-[(2S)-1-(2-methyl-2-phenylmethoxycarbonylbutoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonylbutyl] 6-hydroxy-3,5-dimethylhexanoate.

Molecular Properties

• Compound Name: [2-methyl-2-[(2S)-1-[(2S)-1-(2-methyl-2-phenylmethoxycarbonylbutoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonylbutyl] 6-hydroxy-3,5-dimethylhexanoate
• PubChem CID: 59859180
• Molecular Formula: C33H50O11
• Molecular Weight: 622.75 g/mol
• Exact Mass: 622.34
• IUPAC Name: [2-methyl-2-[(2S)-1-[(2S)-1-(2-methyl-2-phenylmethoxycarbonylbutoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonylbutyl] 6-hydroxy-3,5-dimethylhexanoate
• SMILES: CCC(C)(COC(=O)[C@H](C)OC(=O)[C@H](C)OC(=O)C(C)(CC)COC(=O)CC(C)CC(C)CO)C(=O)OCc1ccccc1
• InChI: InChI=1S/C33H50O11/c1-9-32(7,30(38)40-19-26-14-12-11-13-15-26)21-42-28(36)24(5)43-29(37)25(6)44-31(39)33(8,10-2)20-41-27(35)17-22(3)16-23(4)18-34/h11-15,22-25,34H,9-10,16-21H2,1-8H3/t22?,23?,24-,25-,32?,33?/m0/s1
• InChIKey: APEADVDQYSHGLV-RPJZFGNJSA-N
• XLogP: 4.56
• TPSA: 151.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.75
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-methyl-2-[(2S)-1-[(2S)-1-(2-methyl-2-phenylmethoxycarbonylbutoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonylbutyl] 6-hydroxy-3,5-dimethylhexanoate?

The IUPAC name of [2-methyl-2-[(2S)-1-[(2S)-1-(2-methyl-2-phenylmethoxycarbonylbutoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonylbutyl] 6-hydroxy-3,5-dimethylhexanoate (CID 59859180) is [2-methyl-2-[(2S)-1-[(2S)-1-(2-methyl-2-phenylmethoxycarbonylbutoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonylbutyl] 6-hydroxy-3,5-dimethylhexanoate.

What is the SMILES notation for [2-methyl-2-[(2S)-1-[(2S)-1-(2-methyl-2-phenylmethoxycarbonylbutoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonylbutyl] 6-hydroxy-3,5-dimethylhexanoate?

The canonical SMILES for [2-methyl-2-[(2S)-1-[(2S)-1-(2-methyl-2-phenylmethoxycarbonylbutoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonylbutyl] 6-hydroxy-3,5-dimethylhexanoate is CCC(C)(COC(=O)[C@H](C)OC(=O)[C@H](C)OC(=O)C(C)(CC)COC(=O)CC(C)CC(C)CO)C(=O)OCc1ccccc1.

What is the InChIKey of [2-methyl-2-[(2S)-1-[(2S)-1-(2-methyl-2-phenylmethoxycarbonylbutoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonylbutyl] 6-hydroxy-3,5-dimethylhexanoate?

The InChIKey is APEADVDQYSHGLV-RPJZFGNJSA-N. The full InChI is InChI=1S/C33H50O11/c1-9-32(7,30(38)40-19-26-14-12-11-13-15-26)21-42-28(36)24(5)43-29(37)25(6)44-31(39)33(8,10-2)20-41-27(35)17-22(3)16-23(4)18-34/h11-15,22-25,34H,9-10,16-21H2,1-8H3/t22?,23?,24-,25-,32?,33?/m0/s1.

What are the key properties of [2-methyl-2-[(2S)-1-[(2S)-1-(2-methyl-2-phenylmethoxycarbonylbutoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonylbutyl] 6-hydroxy-3,5-dimethylhexanoate?

[2-methyl-2-[(2S)-1-[(2S)-1-(2-methyl-2-phenylmethoxycarbonylbutoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonylbutyl] 6-hydroxy-3,5-dimethylhexanoate has a molecular weight of 622.75 g/mol, XLogP of 4.56, 19 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methyl-2-[(2S)-1-[(2S)-1-(2-methyl-2-phenylmethoxycarbonylbutoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxycarbonylbutyl] 6-hydroxy-3,5-dimethylhexanoate is sourced from PubChem (CID 59859180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).