[3-acetyloxy-6-[2-[2-[3-(4-methoxyphenoxy)-2-(propylcarbamoyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]ethoxyimino]ethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate

C31H42N2O11 — CID 73324386

About [3-acetyloxy-6-[2-[2-[3-(4-methoxyphenoxy)-2-(propylcarbamoyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]ethoxyimino]ethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate

[3-acetyloxy-6-[2-[2-[3-(4-methoxyphenoxy)-2-(propylcarbamoyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]ethoxyimino]ethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 73324386) has the molecular formula C31H42N2O11 and a molecular weight of 618.68 g/mol. Its IUPAC name is [3-acetyloxy-6-[2-[2-[3-(4-methoxyphenoxy)-2-(propylcarbamoyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]ethoxyimino]ethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [3-acetyloxy-6-[2-[2-[3-(4-methoxyphenoxy)-2-(propylcarbamoyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]ethoxyimino]ethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
• PubChem CID: 73324386
• Molecular Formula: C31H42N2O11
• Molecular Weight: 618.68 g/mol
• Exact Mass: 618.28
• IUPAC Name: [3-acetyloxy-6-[2-[2-[3-(4-methoxyphenoxy)-2-(propylcarbamoyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]ethoxyimino]ethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
• SMILES: CCCNC(=O)OCC1OC(CCON=CCC2C=CC(OC(C)=O)C(COC(C)=O)O2)C=CC1Oc1ccc(OC)cc1
• InChI: InChI=1S/C31H42N2O11/c1-5-16-32-31(36)39-20-30-28(42-24-8-6-23(37-4)7-9-24)13-11-26(44-30)15-18-40-33-17-14-25-10-12-27(41-22(3)35)29(43-25)19-38-21(2)34/h6-13,17,25-30H,5,14-16,18-20H2,1-4H3,(H,32,36)
• InChIKey: FLSWTLDSOZMTGJ-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 149.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.68
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-6-[2-[2-[3-(4-methoxyphenoxy)-2-(propylcarbamoyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]ethoxyimino]ethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?

The IUPAC name of [3-acetyloxy-6-[2-[2-[3-(4-methoxyphenoxy)-2-(propylcarbamoyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]ethoxyimino]ethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 73324386) is [3-acetyloxy-6-[2-[2-[3-(4-methoxyphenoxy)-2-(propylcarbamoyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]ethoxyimino]ethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

What is the SMILES notation for [3-acetyloxy-6-[2-[2-[3-(4-methoxyphenoxy)-2-(propylcarbamoyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]ethoxyimino]ethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?

The canonical SMILES for [3-acetyloxy-6-[2-[2-[3-(4-methoxyphenoxy)-2-(propylcarbamoyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]ethoxyimino]ethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate is CCCNC(=O)OCC1OC(CCON=CCC2C=CC(OC(C)=O)C(COC(C)=O)O2)C=CC1Oc1ccc(OC)cc1.

What is the InChIKey of [3-acetyloxy-6-[2-[2-[3-(4-methoxyphenoxy)-2-(propylcarbamoyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]ethoxyimino]ethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?

The InChIKey is FLSWTLDSOZMTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N2O11/c1-5-16-32-31(36)39-20-30-28(42-24-8-6-23(37-4)7-9-24)13-11-26(44-30)15-18-40-33-17-14-25-10-12-27(41-22(3)35)29(43-25)19-38-21(2)34/h6-13,17,25-30H,5,14-16,18-20H2,1-4H3,(H,32,36).

What are the key properties of [3-acetyloxy-6-[2-[2-[3-(4-methoxyphenoxy)-2-(propylcarbamoyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]ethoxyimino]ethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?

[3-acetyloxy-6-[2-[2-[3-(4-methoxyphenoxy)-2-(propylcarbamoyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]ethoxyimino]ethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 618.68 g/mol, XLogP of 3.50, 16 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-acetyloxy-6-[2-[2-[3-(4-methoxyphenoxy)-2-(propylcarbamoyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]ethoxyimino]ethyl]-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 73324386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).