methyl 2-[[benzyl-[3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]-phenylmethyl]-2-ethylbutanoate

C47H69NO11 — CID 4866757

About methyl 2-[[benzyl-[3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]-phenylmethyl]-2-ethylbutanoate

methyl 2-[[benzyl-[3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]-phenylmethyl]-2-ethylbutanoate (PubChem CID 4866757) has the molecular formula C47H69NO11 and a molecular weight of 824.07 g/mol. Its IUPAC name is methyl 2-[[benzyl-[3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]-phenylmethyl]-2-ethylbutanoate.

Molecular Properties

• Compound Name: methyl 2-[[benzyl-[3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]-phenylmethyl]-2-ethylbutanoate
• PubChem CID: 4866757
• Molecular Formula: C47H69NO11
• Molecular Weight: 824.07 g/mol
• Exact Mass: 823.49
• IUPAC Name: methyl 2-[[benzyl-[3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]-phenylmethyl]-2-ethylbutanoate
• SMILES: CCC(CC)(C(=O)OC)C(c1ccccc1)N(Cc1ccccc1)C1OC(COC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C1OC(=O)C(C)(C)C
• InChI: InChI=1S/C47H69NO11/c1-16-47(17-2,42(53)54-15)36(31-26-22-19-23-27-31)48(28-30-24-20-18-21-25-30)37-35(59-41(52)46(12,13)14)34(58-40(51)45(9,10)11)33(57-39(50)44(6,7)8)32(56-37)29-55-38(49)43(3,4)5/h18-27,32-37H,16-17,28-29H2,1-15H3
• InChIKey: YRLPLPLJAYVMCB-UHFFFAOYSA-N
• XLogP: 8.40
• TPSA: 143.97 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	824.07
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	0
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 methyl 2-[[benzyl-[3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]-phenylmethyl]-2-ethylbutanoate?

The IUPAC name of methyl 2-[[benzyl-[3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]-phenylmethyl]-2-ethylbutanoate (CID 4866757) is methyl 2-[[benzyl-[3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]-phenylmethyl]-2-ethylbutanoate.

What is the SMILES notation for methyl 2-[[benzyl-[3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]-phenylmethyl]-2-ethylbutanoate?

The canonical SMILES for methyl 2-[[benzyl-[3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]-phenylmethyl]-2-ethylbutanoate is CCC(CC)(C(=O)OC)C(c1ccccc1)N(Cc1ccccc1)C1OC(COC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C1OC(=O)C(C)(C)C.

What is the InChIKey of methyl 2-[[benzyl-[3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]-phenylmethyl]-2-ethylbutanoate?

The InChIKey is YRLPLPLJAYVMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H69NO11/c1-16-47(17-2,42(53)54-15)36(31-26-22-19-23-27-31)48(28-30-24-20-18-21-25-30)37-35(59-41(52)46(12,13)14)34(58-40(51)45(9,10)11)33(57-39(50)44(6,7)8)32(56-37)29-55-38(49)43(3,4)5/h18-27,32-37H,16-17,28-29H2,1-15H3.

What are the key properties of methyl 2-[[benzyl-[3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]-phenylmethyl]-2-ethylbutanoate?

methyl 2-[[benzyl-[3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]-phenylmethyl]-2-ethylbutanoate has a molecular weight of 824.07 g/mol, XLogP of 8.40, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[benzyl-[3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]-phenylmethyl]-2-ethylbutanoate is sourced from PubChem (CID 4866757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).