[2-acetyl-3-acetyloxy-4-[[3-acetyl-2,4,6-triacetyloxy-5-(2,3-diacetyloxy-3-methylbutyl)phenyl]methyl]-5-methoxy-6-methylphenyl] acetate

C38H44O17 — CID 44567135

About [2-acetyl-3-acetyloxy-4-[[3-acetyl-2,4,6-triacetyloxy-5-(2,3-diacetyloxy-3-methylbutyl)phenyl]methyl]-5-methoxy-6-methylphenyl] acetate

[2-acetyl-3-acetyloxy-4-[[3-acetyl-2,4,6-triacetyloxy-5-(2,3-diacetyloxy-3-methylbutyl)phenyl]methyl]-5-methoxy-6-methylphenyl] acetate (PubChem CID 44567135) has the molecular formula C38H44O17 and a molecular weight of 772.75 g/mol. Its IUPAC name is [2-acetyl-3-acetyloxy-4-[[3-acetyl-2,4,6-triacetyloxy-5-(2,3-diacetyloxy-3-methylbutyl)phenyl]methyl]-5-methoxy-6-methylphenyl] acetate.

Molecular Properties

• Compound Name: [2-acetyl-3-acetyloxy-4-[[3-acetyl-2,4,6-triacetyloxy-5-(2,3-diacetyloxy-3-methylbutyl)phenyl]methyl]-5-methoxy-6-methylphenyl] acetate
• PubChem CID: 44567135
• Molecular Formula: C38H44O17
• Molecular Weight: 772.75 g/mol
• Exact Mass: 772.26
• IUPAC Name: [2-acetyl-3-acetyloxy-4-[[3-acetyl-2,4,6-triacetyloxy-5-(2,3-diacetyloxy-3-methylbutyl)phenyl]methyl]-5-methoxy-6-methylphenyl] acetate
• SMILES: COc1c(C)c(OC(C)=O)c(C(C)=O)c(OC(C)=O)c1Cc1c(OC(C)=O)c(CC(OC(C)=O)C(C)(C)OC(C)=O)c(OC(C)=O)c(C(C)=O)c1OC(C)=O
• InChI: InChI=1S/C38H44O17/c1-16-32(48-13)26(35(52-22(7)44)30(17(2)39)33(16)50-20(5)42)14-27-34(51-21(6)43)28(15-29(49-19(4)41)38(11,12)55-25(10)47)37(54-24(9)46)31(18(3)40)36(27)53-23(8)45/h29H,14-15H2,1-13H3
• InChIKey: GEHRKOUOPQOLJI-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 227.47 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.75
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-acetyl-3-acetyloxy-4-[[3-acetyl-2,4,6-triacetyloxy-5-(2,3-diacetyloxy-3-methylbutyl)phenyl]methyl]-5-methoxy-6-methylphenyl] acetate?

The IUPAC name of [2-acetyl-3-acetyloxy-4-[[3-acetyl-2,4,6-triacetyloxy-5-(2,3-diacetyloxy-3-methylbutyl)phenyl]methyl]-5-methoxy-6-methylphenyl] acetate (CID 44567135) is [2-acetyl-3-acetyloxy-4-[[3-acetyl-2,4,6-triacetyloxy-5-(2,3-diacetyloxy-3-methylbutyl)phenyl]methyl]-5-methoxy-6-methylphenyl] acetate.

What is the SMILES notation for [2-acetyl-3-acetyloxy-4-[[3-acetyl-2,4,6-triacetyloxy-5-(2,3-diacetyloxy-3-methylbutyl)phenyl]methyl]-5-methoxy-6-methylphenyl] acetate?

The canonical SMILES for [2-acetyl-3-acetyloxy-4-[[3-acetyl-2,4,6-triacetyloxy-5-(2,3-diacetyloxy-3-methylbutyl)phenyl]methyl]-5-methoxy-6-methylphenyl] acetate is COc1c(C)c(OC(C)=O)c(C(C)=O)c(OC(C)=O)c1Cc1c(OC(C)=O)c(CC(OC(C)=O)C(C)(C)OC(C)=O)c(OC(C)=O)c(C(C)=O)c1OC(C)=O.

What is the InChIKey of [2-acetyl-3-acetyloxy-4-[[3-acetyl-2,4,6-triacetyloxy-5-(2,3-diacetyloxy-3-methylbutyl)phenyl]methyl]-5-methoxy-6-methylphenyl] acetate?

The InChIKey is GEHRKOUOPQOLJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44O17/c1-16-32(48-13)26(35(52-22(7)44)30(17(2)39)33(16)50-20(5)42)14-27-34(51-21(6)43)28(15-29(49-19(4)41)38(11,12)55-25(10)47)37(54-24(9)46)31(18(3)40)36(27)53-23(8)45/h29H,14-15H2,1-13H3.

What are the key properties of [2-acetyl-3-acetyloxy-4-[[3-acetyl-2,4,6-triacetyloxy-5-(2,3-diacetyloxy-3-methylbutyl)phenyl]methyl]-5-methoxy-6-methylphenyl] acetate?

[2-acetyl-3-acetyloxy-4-[[3-acetyl-2,4,6-triacetyloxy-5-(2,3-diacetyloxy-3-methylbutyl)phenyl]methyl]-5-methoxy-6-methylphenyl] acetate has a molecular weight of 772.75 g/mol, XLogP of 4.44, 15 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [2-acetyl-3-acetyloxy-4-[[3-acetyl-2,4,6-triacetyloxy-5-(2,3-diacetyloxy-3-methylbutyl)phenyl]methyl]-5-methoxy-6-methylphenyl] acetate is sourced from PubChem (CID 44567135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).