3-[2-[6-(10-hydroxydecylidene)-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one

C30H41NO6 — CID 4091088

About 3-[2-[6-(10-hydroxydecylidene)-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one

3-[2-[6-(10-hydroxydecylidene)-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 4091088) has the molecular formula C30H41NO6 and a molecular weight of 511.66 g/mol. Its IUPAC name is 3-[2-[6-(10-hydroxydecylidene)-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: 3-[2-[6-(10-hydroxydecylidene)-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
• PubChem CID: 4091088
• Molecular Formula: C30H41NO6
• Molecular Weight: 511.66 g/mol
• Exact Mass: 511.29
• IUPAC Name: 3-[2-[6-(10-hydroxydecylidene)-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
• SMILES: CC(C)C1COC(=O)N1C(=O)C(Cc1ccccc1)C1OC(=CCCCCCCCCCO)C=CC1=O
• InChI: InChI=1S/C30H41NO6/c1-22(2)26-21-36-30(35)31(26)29(34)25(20-23-14-10-9-11-15-23)28-27(33)18-17-24(37-28)16-12-7-5-3-4-6-8-13-19-32/h9-11,14-18,22,25-26,28,32H,3-8,12-13,19-21H2,1-2H3
• InChIKey: YDJVTEDFCJINOJ-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 93.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.66
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[6-(10-hydroxydecylidene)-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?

The IUPAC name of 3-[2-[6-(10-hydroxydecylidene)-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 4091088) is 3-[2-[6-(10-hydroxydecylidene)-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one.

What is the SMILES notation for 3-[2-[6-(10-hydroxydecylidene)-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?

The canonical SMILES for 3-[2-[6-(10-hydroxydecylidene)-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one is CC(C)C1COC(=O)N1C(=O)C(Cc1ccccc1)C1OC(=CCCCCCCCCCO)C=CC1=O.

What is the InChIKey of 3-[2-[6-(10-hydroxydecylidene)-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?

The InChIKey is YDJVTEDFCJINOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41NO6/c1-22(2)26-21-36-30(35)31(26)29(34)25(20-23-14-10-9-11-15-23)28-27(33)18-17-24(37-28)16-12-7-5-3-4-6-8-13-19-32/h9-11,14-18,22,25-26,28,32H,3-8,12-13,19-21H2,1-2H3.

What are the key properties of 3-[2-[6-(10-hydroxydecylidene)-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?

3-[2-[6-(10-hydroxydecylidene)-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 511.66 g/mol, XLogP of 5.37, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[6-(10-hydroxydecylidene)-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 4091088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).