[3,4,5-triacetyloxy-6-[4-[ethyl(phenyl)carbamoyl]phenoxy]oxan-2-yl]methyl acetate

C29H33NO11 — CID 68559695

About [3,4,5-triacetyloxy-6-[4-[ethyl(phenyl)carbamoyl]phenoxy]oxan-2-yl]methyl acetate

[3,4,5-triacetyloxy-6-[4-[ethyl(phenyl)carbamoyl]phenoxy]oxan-2-yl]methyl acetate (PubChem CID 68559695) has the molecular formula C29H33NO11 and a molecular weight of 571.58 g/mol. Its IUPAC name is [3,4,5-triacetyloxy-6-[4-[ethyl(phenyl)carbamoyl]phenoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [3,4,5-triacetyloxy-6-[4-[ethyl(phenyl)carbamoyl]phenoxy]oxan-2-yl]methyl acetate
• PubChem CID: 68559695
• Molecular Formula: C29H33NO11
• Molecular Weight: 571.58 g/mol
• Exact Mass: 571.21
• IUPAC Name: [3,4,5-triacetyloxy-6-[4-[ethyl(phenyl)carbamoyl]phenoxy]oxan-2-yl]methyl acetate
• SMILES: CCN(C(=O)c1ccc(OC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)cc1)c1ccccc1
• InChI: InChI=1S/C29H33NO11/c1-6-30(22-10-8-7-9-11-22)28(35)21-12-14-23(15-13-21)40-29-27(39-20(5)34)26(38-19(4)33)25(37-18(3)32)24(41-29)16-36-17(2)31/h7-15,24-27,29H,6,16H2,1-5H3
• InChIKey: AJFVCNRNGTWRRG-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 143.97 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.58
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	0
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 [3,4,5-triacetyloxy-6-[4-[ethyl(phenyl)carbamoyl]phenoxy]oxan-2-yl]methyl acetate?

The IUPAC name of [3,4,5-triacetyloxy-6-[4-[ethyl(phenyl)carbamoyl]phenoxy]oxan-2-yl]methyl acetate (CID 68559695) is [3,4,5-triacetyloxy-6-[4-[ethyl(phenyl)carbamoyl]phenoxy]oxan-2-yl]methyl acetate.

What is the SMILES notation for [3,4,5-triacetyloxy-6-[4-[ethyl(phenyl)carbamoyl]phenoxy]oxan-2-yl]methyl acetate?

The canonical SMILES for [3,4,5-triacetyloxy-6-[4-[ethyl(phenyl)carbamoyl]phenoxy]oxan-2-yl]methyl acetate is CCN(C(=O)c1ccc(OC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)cc1)c1ccccc1.

What is the InChIKey of [3,4,5-triacetyloxy-6-[4-[ethyl(phenyl)carbamoyl]phenoxy]oxan-2-yl]methyl acetate?

The InChIKey is AJFVCNRNGTWRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO11/c1-6-30(22-10-8-7-9-11-22)28(35)21-12-14-23(15-13-21)40-29-27(39-20(5)34)26(38-19(4)33)25(37-18(3)32)24(41-29)16-36-17(2)31/h7-15,24-27,29H,6,16H2,1-5H3.

What are the key properties of [3,4,5-triacetyloxy-6-[4-[ethyl(phenyl)carbamoyl]phenoxy]oxan-2-yl]methyl acetate?

[3,4,5-triacetyloxy-6-[4-[ethyl(phenyl)carbamoyl]phenoxy]oxan-2-yl]methyl acetate has a molecular weight of 571.58 g/mol, XLogP of 2.82, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4,5-triacetyloxy-6-[4-[ethyl(phenyl)carbamoyl]phenoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 68559695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).