4-methoxy-6-[(3S,4E,6E,8S,9E,12R)-2,6,8,10,12-pentamethyl-3-phenylmethoxyoctadeca-4,6,9-trien-2-yl]pyran-2-one

C36H52O4 — CID 11731322

About 4-methoxy-6-[(3S,4E,6E,8S,9E,12R)-2,6,8,10,12-pentamethyl-3-phenylmethoxyoctadeca-4,6,9-trien-2-yl]pyran-2-one

4-methoxy-6-[(3S,4E,6E,8S,9E,12R)-2,6,8,10,12-pentamethyl-3-phenylmethoxyoctadeca-4,6,9-trien-2-yl]pyran-2-one (PubChem CID 11731322) has the molecular formula C36H52O4 and a molecular weight of 548.81 g/mol. Its IUPAC name is 4-methoxy-6-[(3S,4E,6E,8S,9E,12R)-2,6,8,10,12-pentamethyl-3-phenylmethoxyoctadeca-4,6,9-trien-2-yl]pyran-2-one.

Molecular Properties

• Compound Name: 4-methoxy-6-[(3S,4E,6E,8S,9E,12R)-2,6,8,10,12-pentamethyl-3-phenylmethoxyoctadeca-4,6,9-trien-2-yl]pyran-2-one
• PubChem CID: 11731322
• Molecular Formula: C36H52O4
• Molecular Weight: 548.81 g/mol
• Exact Mass: 548.39
• IUPAC Name: 4-methoxy-6-[(3S,4E,6E,8S,9E,12R)-2,6,8,10,12-pentamethyl-3-phenylmethoxyoctadeca-4,6,9-trien-2-yl]pyran-2-one
• SMILES: CCCCCC[C@@H](C)C/C(C)=C/[C@H](C)/C=C(C)/C=C/[C@H](OCc1ccccc1)C(C)(C)c1cc(OC)cc(=O)o1
• InChI: InChI=1S/C36H52O4/c1-9-10-11-13-16-27(2)21-29(4)23-30(5)22-28(3)19-20-33(39-26-31-17-14-12-15-18-31)36(6,7)34-24-32(38-8)25-35(37)40-34/h12,14-15,17-20,22-25,27,30,33H,9-11,13,16,21,26H2,1-8H3/b20-19+,28-22+,29-23+/t27-,30-,33+/m1/s1
• InChIKey: JYBOFQNLOGMNNM-BQADRVGRSA-N
• XLogP: 9.59
• TPSA: 48.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.81
LogP ≤ 5	9.59
H-Bond Donors ≤ 5	0
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': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-6-[(3S,4E,6E,8S,9E,12R)-2,6,8,10,12-pentamethyl-3-phenylmethoxyoctadeca-4,6,9-trien-2-yl]pyran-2-one?

The IUPAC name of 4-methoxy-6-[(3S,4E,6E,8S,9E,12R)-2,6,8,10,12-pentamethyl-3-phenylmethoxyoctadeca-4,6,9-trien-2-yl]pyran-2-one (CID 11731322) is 4-methoxy-6-[(3S,4E,6E,8S,9E,12R)-2,6,8,10,12-pentamethyl-3-phenylmethoxyoctadeca-4,6,9-trien-2-yl]pyran-2-one.

What is the SMILES notation for 4-methoxy-6-[(3S,4E,6E,8S,9E,12R)-2,6,8,10,12-pentamethyl-3-phenylmethoxyoctadeca-4,6,9-trien-2-yl]pyran-2-one?

The canonical SMILES for 4-methoxy-6-[(3S,4E,6E,8S,9E,12R)-2,6,8,10,12-pentamethyl-3-phenylmethoxyoctadeca-4,6,9-trien-2-yl]pyran-2-one is CCCCCC[C@@H](C)C/C(C)=C/[C@H](C)/C=C(C)/C=C/[C@H](OCc1ccccc1)C(C)(C)c1cc(OC)cc(=O)o1.

What is the InChIKey of 4-methoxy-6-[(3S,4E,6E,8S,9E,12R)-2,6,8,10,12-pentamethyl-3-phenylmethoxyoctadeca-4,6,9-trien-2-yl]pyran-2-one?

The InChIKey is JYBOFQNLOGMNNM-BQADRVGRSA-N. The full InChI is InChI=1S/C36H52O4/c1-9-10-11-13-16-27(2)21-29(4)23-30(5)22-28(3)19-20-33(39-26-31-17-14-12-15-18-31)36(6,7)34-24-32(38-8)25-35(37)40-34/h12,14-15,17-20,22-25,27,30,33H,9-11,13,16,21,26H2,1-8H3/b20-19+,28-22+,29-23+/t27-,30-,33+/m1/s1.

What are the key properties of 4-methoxy-6-[(3S,4E,6E,8S,9E,12R)-2,6,8,10,12-pentamethyl-3-phenylmethoxyoctadeca-4,6,9-trien-2-yl]pyran-2-one?

4-methoxy-6-[(3S,4E,6E,8S,9E,12R)-2,6,8,10,12-pentamethyl-3-phenylmethoxyoctadeca-4,6,9-trien-2-yl]pyran-2-one has a molecular weight of 548.81 g/mol, XLogP of 9.59, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-6-[(3S,4E,6E,8S,9E,12R)-2,6,8,10,12-pentamethyl-3-phenylmethoxyoctadeca-4,6,9-trien-2-yl]pyran-2-one is sourced from PubChem (CID 11731322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).