(2R,3S,4S)-N-benzyl-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide

C30H35NO8 — CID 6668486

About (2R,3S,4S)-N-benzyl-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide

(2R,3S,4S)-N-benzyl-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 6668486) has the molecular formula C30H35NO8 and a molecular weight of 537.61 g/mol. Its IUPAC name is (2R,3S,4S)-N-benzyl-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

• Compound Name: (2R,3S,4S)-N-benzyl-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide
• PubChem CID: 6668486
• Molecular Formula: C30H35NO8
• Molecular Weight: 537.61 g/mol
• Exact Mass: 537.24
• IUPAC Name: (2R,3S,4S)-N-benzyl-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide
• SMILES: CCO[C@@H]1OC(C(=O)NCc2ccccc2)=C[C@H](c2coc3ccccc3c2=O)[C@@H]1CCOCCOCCO
• InChI: InChI=1S/C30H35NO8/c1-2-37-30-22(12-14-35-16-17-36-15-13-32)24(25-20-38-26-11-7-6-10-23(26)28(25)33)18-27(39-30)29(34)31-19-21-8-4-3-5-9-21/h3-11,18,20,22,24,30,32H,2,12-17,19H2,1H3,(H,31,34)/t22-,24-,30+/m0/s1
• InChIKey: MSENISSCKSXWTK-MFYCAMOKSA-N
• XLogP: 3.50
• TPSA: 116.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.61
LogP ≤ 5	3.50
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 (2R,3S,4S)-N-benzyl-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide?

The IUPAC name of (2R,3S,4S)-N-benzyl-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide (CID 6668486) is (2R,3S,4S)-N-benzyl-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide.

What is the SMILES notation for (2R,3S,4S)-N-benzyl-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide?

The canonical SMILES for (2R,3S,4S)-N-benzyl-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide is CCO[C@@H]1OC(C(=O)NCc2ccccc2)=C[C@H](c2coc3ccccc3c2=O)[C@@H]1CCOCCOCCO.

What is the InChIKey of (2R,3S,4S)-N-benzyl-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide?

The InChIKey is MSENISSCKSXWTK-MFYCAMOKSA-N. The full InChI is InChI=1S/C30H35NO8/c1-2-37-30-22(12-14-35-16-17-36-15-13-32)24(25-20-38-26-11-7-6-10-23(26)28(25)33)18-27(39-30)29(34)31-19-21-8-4-3-5-9-21/h3-11,18,20,22,24,30,32H,2,12-17,19H2,1H3,(H,31,34)/t22-,24-,30+/m0/s1.

What are the key properties of (2R,3S,4S)-N-benzyl-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide?

(2R,3S,4S)-N-benzyl-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 537.61 g/mol, XLogP of 3.50, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4S)-N-benzyl-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 6668486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).