methyl 4-[(2S,3S,4R)-6-(benzylcarbamoyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate

C29H37NO8 — CID 6668360

About methyl 4-[(2S,3S,4R)-6-(benzylcarbamoyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate

methyl 4-[(2S,3S,4R)-6-(benzylcarbamoyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate (PubChem CID 6668360) has the molecular formula C29H37NO8 and a molecular weight of 527.61 g/mol. Its IUPAC name is methyl 4-[(2S,3S,4R)-6-(benzylcarbamoyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(2S,3S,4R)-6-(benzylcarbamoyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate
• PubChem CID: 6668360
• Molecular Formula: C29H37NO8
• Molecular Weight: 527.61 g/mol
• Exact Mass: 527.25
• IUPAC Name: methyl 4-[(2S,3S,4R)-6-(benzylcarbamoyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate
• SMILES: CCO[C@H]1OC(C(=O)NCc2ccccc2)=C[C@@H](c2ccc(C(=O)OC)cc2)[C@@H]1CCOCCOCCO
• InChI: InChI=1S/C29H37NO8/c1-3-37-29-24(13-15-35-17-18-36-16-14-31)25(22-9-11-23(12-10-22)28(33)34-2)19-26(38-29)27(32)30-20-21-7-5-4-6-8-21/h4-12,19,24-25,29,31H,3,13-18,20H2,1-2H3,(H,30,32)/t24-,25-,29-/m0/s1
• InChIKey: DAZAJGZVZWGQJS-QEMZJVQQSA-N
• XLogP: 3.18
• TPSA: 112.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.61
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S,3S,4R)-6-(benzylcarbamoyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate?

The IUPAC name of methyl 4-[(2S,3S,4R)-6-(benzylcarbamoyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate (CID 6668360) is methyl 4-[(2S,3S,4R)-6-(benzylcarbamoyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate.

What is the SMILES notation for methyl 4-[(2S,3S,4R)-6-(benzylcarbamoyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate?

The canonical SMILES for methyl 4-[(2S,3S,4R)-6-(benzylcarbamoyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate is CCO[C@H]1OC(C(=O)NCc2ccccc2)=C[C@@H](c2ccc(C(=O)OC)cc2)[C@@H]1CCOCCOCCO.

What is the InChIKey of methyl 4-[(2S,3S,4R)-6-(benzylcarbamoyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate?

The InChIKey is DAZAJGZVZWGQJS-QEMZJVQQSA-N. The full InChI is InChI=1S/C29H37NO8/c1-3-37-29-24(13-15-35-17-18-36-16-14-31)25(22-9-11-23(12-10-22)28(33)34-2)19-26(38-29)27(32)30-20-21-7-5-4-6-8-21/h4-12,19,24-25,29,31H,3,13-18,20H2,1-2H3,(H,30,32)/t24-,25-,29-/m0/s1.

What are the key properties of methyl 4-[(2S,3S,4R)-6-(benzylcarbamoyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate?

methyl 4-[(2S,3S,4R)-6-(benzylcarbamoyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate has a molecular weight of 527.61 g/mol, XLogP of 3.18, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(2S,3S,4R)-6-(benzylcarbamoyl)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-3,4-dihydro-2H-pyran-4-yl]benzoate is sourced from PubChem (CID 6668360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).