(4S)-4-benzyl-3-[(2S)-2-[(2S)-6-[3-(2-hydroxyethoxy)propylidene]-3-oxopyran-2-yl]-3-phenylpropanoyl]-1,3-oxazolidin-2-one

C29H31NO7 — CID 6667710

About (4S)-4-benzyl-3-[(2S)-2-[(2S)-6-[3-(2-hydroxyethoxy)propylidene]-3-oxopyran-2-yl]-3-phenylpropanoyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(2S)-2-[(2S)-6-[3-(2-hydroxyethoxy)propylidene]-3-oxopyran-2-yl]-3-phenylpropanoyl]-1,3-oxazolidin-2-one (PubChem CID 6667710) has the molecular formula C29H31NO7 and a molecular weight of 505.57 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(2S)-2-[(2S)-6-[3-(2-hydroxyethoxy)propylidene]-3-oxopyran-2-yl]-3-phenylpropanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S)-4-benzyl-3-[(2S)-2-[(2S)-6-[3-(2-hydroxyethoxy)propylidene]-3-oxopyran-2-yl]-3-phenylpropanoyl]-1,3-oxazolidin-2-one
• PubChem CID: 6667710
• Molecular Formula: C29H31NO7
• Molecular Weight: 505.57 g/mol
• Exact Mass: 505.21
• IUPAC Name: (4S)-4-benzyl-3-[(2S)-2-[(2S)-6-[3-(2-hydroxyethoxy)propylidene]-3-oxopyran-2-yl]-3-phenylpropanoyl]-1,3-oxazolidin-2-one
• SMILES: O=C1C=CC(=CCCOCCO)O[C@H]1[C@H](Cc1ccccc1)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
• InChI: InChI=1S/C29H31NO7/c31-15-17-35-16-7-12-24-13-14-26(32)27(37-24)25(19-22-10-5-2-6-11-22)28(33)30-23(20-36-29(30)34)18-21-8-3-1-4-9-21/h1-6,8-14,23,25,27,31H,7,15-20H2/t23-,25-,27-/m0/s1
• InChIKey: YNNIMLXDTSUGTA-RMDSEJHCSA-N
• XLogP: 3.24
• TPSA: 102.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.57
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(2S)-2-[(2S)-6-[3-(2-hydroxyethoxy)propylidene]-3-oxopyran-2-yl]-3-phenylpropanoyl]-1,3-oxazolidin-2-one?

The IUPAC name of (4S)-4-benzyl-3-[(2S)-2-[(2S)-6-[3-(2-hydroxyethoxy)propylidene]-3-oxopyran-2-yl]-3-phenylpropanoyl]-1,3-oxazolidin-2-one (CID 6667710) is (4S)-4-benzyl-3-[(2S)-2-[(2S)-6-[3-(2-hydroxyethoxy)propylidene]-3-oxopyran-2-yl]-3-phenylpropanoyl]-1,3-oxazolidin-2-one.

What is the SMILES notation for (4S)-4-benzyl-3-[(2S)-2-[(2S)-6-[3-(2-hydroxyethoxy)propylidene]-3-oxopyran-2-yl]-3-phenylpropanoyl]-1,3-oxazolidin-2-one?

The canonical SMILES for (4S)-4-benzyl-3-[(2S)-2-[(2S)-6-[3-(2-hydroxyethoxy)propylidene]-3-oxopyran-2-yl]-3-phenylpropanoyl]-1,3-oxazolidin-2-one is O=C1C=CC(=CCCOCCO)O[C@H]1[C@H](Cc1ccccc1)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1.

What is the InChIKey of (4S)-4-benzyl-3-[(2S)-2-[(2S)-6-[3-(2-hydroxyethoxy)propylidene]-3-oxopyran-2-yl]-3-phenylpropanoyl]-1,3-oxazolidin-2-one?

The InChIKey is YNNIMLXDTSUGTA-RMDSEJHCSA-N. The full InChI is InChI=1S/C29H31NO7/c31-15-17-35-16-7-12-24-13-14-26(32)27(37-24)25(19-22-10-5-2-6-11-22)28(33)30-23(20-36-29(30)34)18-21-8-3-1-4-9-21/h1-6,8-14,23,25,27,31H,7,15-20H2/t23-,25-,27-/m0/s1.

What are the key properties of (4S)-4-benzyl-3-[(2S)-2-[(2S)-6-[3-(2-hydroxyethoxy)propylidene]-3-oxopyran-2-yl]-3-phenylpropanoyl]-1,3-oxazolidin-2-one?

(4S)-4-benzyl-3-[(2S)-2-[(2S)-6-[3-(2-hydroxyethoxy)propylidene]-3-oxopyran-2-yl]-3-phenylpropanoyl]-1,3-oxazolidin-2-one has a molecular weight of 505.57 g/mol, XLogP of 3.24, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-benzyl-3-[(2S)-2-[(2S)-6-[3-(2-hydroxyethoxy)propylidene]-3-oxopyran-2-yl]-3-phenylpropanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 6667710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).