[4-[(2S,3R)-4-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-2,3-dimethylbutyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate

C38H54O8 — CID 131634142

About [4-[(2S,3R)-4-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-2,3-dimethylbutyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate

[4-[(2S,3R)-4-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-2,3-dimethylbutyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate (PubChem CID 131634142) has the molecular formula C38H54O8 and a molecular weight of 638.84 g/mol. Its IUPAC name is [4-[(2S,3R)-4-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-2,3-dimethylbutyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [4-[(2S,3R)-4-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-2,3-dimethylbutyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate
• PubChem CID: 131634142
• Molecular Formula: C38H54O8
• Molecular Weight: 638.84 g/mol
• Exact Mass: 638.38
• IUPAC Name: [4-[(2S,3R)-4-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-2,3-dimethylbutyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate
• SMILES: C[C@H](Cc1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1)[C@@H](C)Cc1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1
• InChI: InChI=1S/C38H54O8/c1-23(19-25-15-17-27(43-31(39)35(3,4)5)29(21-25)45-33(41)37(9,10)11)24(2)20-26-16-18-28(44-32(40)36(6,7)8)30(22-26)46-34(42)38(12,13)14/h15-18,21-24H,19-20H2,1-14H3/t23-,24+
• InChIKey: ABDZFVNAWRWRRN-PSWAGMNNSA-N
• XLogP: 8.55
• TPSA: 105.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.84
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(2S,3R)-4-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-2,3-dimethylbutyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate?

The IUPAC name of [4-[(2S,3R)-4-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-2,3-dimethylbutyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate (CID 131634142) is [4-[(2S,3R)-4-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-2,3-dimethylbutyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate.

What is the SMILES notation for [4-[(2S,3R)-4-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-2,3-dimethylbutyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate?

The canonical SMILES for [4-[(2S,3R)-4-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-2,3-dimethylbutyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate is C[C@H](Cc1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1)[C@@H](C)Cc1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1.

What is the InChIKey of [4-[(2S,3R)-4-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-2,3-dimethylbutyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate?

The InChIKey is ABDZFVNAWRWRRN-PSWAGMNNSA-N. The full InChI is InChI=1S/C38H54O8/c1-23(19-25-15-17-27(43-31(39)35(3,4)5)29(21-25)45-33(41)37(9,10)11)24(2)20-26-16-18-28(44-32(40)36(6,7)8)30(22-26)46-34(42)38(12,13)14/h15-18,21-24H,19-20H2,1-14H3/t23-,24+.

What are the key properties of [4-[(2S,3R)-4-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-2,3-dimethylbutyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate?

[4-[(2S,3R)-4-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-2,3-dimethylbutyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate has a molecular weight of 638.84 g/mol, XLogP of 8.55, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S,3R)-4-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-2,3-dimethylbutyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 131634142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).