(4S)-3-[(2E,4S,5S,6E)-5-hydroxy-2,4,6-trimethylhexadeca-2,6-dienoyl]-4-propan-2-yl-1,3-oxazolidin-2-one

C25H43NO4 — CID 102362560

About (4S)-3-[(2E,4S,5S,6E)-5-hydroxy-2,4,6-trimethylhexadeca-2,6-dienoyl]-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[(2E,4S,5S,6E)-5-hydroxy-2,4,6-trimethylhexadeca-2,6-dienoyl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 102362560) has the molecular formula C25H43NO4 and a molecular weight of 421.62 g/mol. Its IUPAC name is (4S)-3-[(2E,4S,5S,6E)-5-hydroxy-2,4,6-trimethylhexadeca-2,6-dienoyl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S)-3-[(2E,4S,5S,6E)-5-hydroxy-2,4,6-trimethylhexadeca-2,6-dienoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
• PubChem CID: 102362560
• Molecular Formula: C25H43NO4
• Molecular Weight: 421.62 g/mol
• Exact Mass: 421.32
• IUPAC Name: (4S)-3-[(2E,4S,5S,6E)-5-hydroxy-2,4,6-trimethylhexadeca-2,6-dienoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
• SMILES: CCCCCCCCC/C=C(\C)[C@@H](O)[C@@H](C)/C=C(\C)C(=O)N1C(=O)OC[C@@H]1C(C)C
• InChI: InChI=1S/C25H43NO4/c1-7-8-9-10-11-12-13-14-15-19(4)23(27)20(5)16-21(6)24(28)26-22(18(2)3)17-30-25(26)29/h15-16,18,20,22-23,27H,7-14,17H2,1-6H3/b19-15+,21-16+/t20-,22+,23+/m0/s1
• InChIKey: JMFUQWUWVKAJJF-VTQIVZETSA-N
• XLogP: 6.02
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.62
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(2E,4S,5S,6E)-5-hydroxy-2,4,6-trimethylhexadeca-2,6-dienoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?

The IUPAC name of (4S)-3-[(2E,4S,5S,6E)-5-hydroxy-2,4,6-trimethylhexadeca-2,6-dienoyl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 102362560) is (4S)-3-[(2E,4S,5S,6E)-5-hydroxy-2,4,6-trimethylhexadeca-2,6-dienoyl]-4-propan-2-yl-1,3-oxazolidin-2-one.

What is the SMILES notation for (4S)-3-[(2E,4S,5S,6E)-5-hydroxy-2,4,6-trimethylhexadeca-2,6-dienoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?

The canonical SMILES for (4S)-3-[(2E,4S,5S,6E)-5-hydroxy-2,4,6-trimethylhexadeca-2,6-dienoyl]-4-propan-2-yl-1,3-oxazolidin-2-one is CCCCCCCCC/C=C(\C)[C@@H](O)[C@@H](C)/C=C(\C)C(=O)N1C(=O)OC[C@@H]1C(C)C.

What is the InChIKey of (4S)-3-[(2E,4S,5S,6E)-5-hydroxy-2,4,6-trimethylhexadeca-2,6-dienoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?

The InChIKey is JMFUQWUWVKAJJF-VTQIVZETSA-N. The full InChI is InChI=1S/C25H43NO4/c1-7-8-9-10-11-12-13-14-15-19(4)23(27)20(5)16-21(6)24(28)26-22(18(2)3)17-30-25(26)29/h15-16,18,20,22-23,27H,7-14,17H2,1-6H3/b19-15+,21-16+/t20-,22+,23+/m0/s1.

What are the key properties of (4S)-3-[(2E,4S,5S,6E)-5-hydroxy-2,4,6-trimethylhexadeca-2,6-dienoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?

(4S)-3-[(2E,4S,5S,6E)-5-hydroxy-2,4,6-trimethylhexadeca-2,6-dienoyl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 421.62 g/mol, XLogP of 6.02, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-3-[(2E,4S,5S,6E)-5-hydroxy-2,4,6-trimethylhexadeca-2,6-dienoyl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 102362560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).