5-hydroxy-5-[(2R,6E,10E)-13-(2-methoxy-5-oxo-2H-furan-4-yl)-2,6,10-trimethyltrideca-6,10-dienyl]-3-methylfuran-2-one

C26H38O6 — CID 163108186

About 5-hydroxy-5-[(2R,6E,10E)-13-(2-methoxy-5-oxo-2H-furan-4-yl)-2,6,10-trimethyltrideca-6,10-dienyl]-3-methylfuran-2-one

5-hydroxy-5-[(2R,6E,10E)-13-(2-methoxy-5-oxo-2H-furan-4-yl)-2,6,10-trimethyltrideca-6,10-dienyl]-3-methylfuran-2-one (PubChem CID 163108186) has the molecular formula C26H38O6 and a molecular weight of 446.58 g/mol. Its IUPAC name is 5-hydroxy-5-[(2R,6E,10E)-13-(2-methoxy-5-oxo-2H-furan-4-yl)-2,6,10-trimethyltrideca-6,10-dienyl]-3-methylfuran-2-one.

Molecular Properties

• Compound Name: 5-hydroxy-5-[(2R,6E,10E)-13-(2-methoxy-5-oxo-2H-furan-4-yl)-2,6,10-trimethyltrideca-6,10-dienyl]-3-methylfuran-2-one
• PubChem CID: 163108186
• Molecular Formula: C26H38O6
• Molecular Weight: 446.58 g/mol
• Exact Mass: 446.27
• IUPAC Name: 5-hydroxy-5-[(2R,6E,10E)-13-(2-methoxy-5-oxo-2H-furan-4-yl)-2,6,10-trimethyltrideca-6,10-dienyl]-3-methylfuran-2-one
• SMILES: COC1C=C(CC/C=C(\C)CC/C=C(\C)CCC[C@@H](C)CC2(O)C=C(C)C(=O)O2)C(=O)O1
• InChI: InChI=1S/C26H38O6/c1-18(11-7-13-20(3)16-26(29)17-21(4)24(27)32-26)9-6-10-19(2)12-8-14-22-15-23(30-5)31-25(22)28/h9,12,15,17,20,23,29H,6-8,10-11,13-14,16H2,1-5H3/b18-9+,19-12+/t20-,23?,26?/m1/s1
• InChIKey: DFJJMQJQONEJJJ-RFEGRCLASA-N
• XLogP: 5.28
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.58
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-5-[(2R,6E,10E)-13-(2-methoxy-5-oxo-2H-furan-4-yl)-2,6,10-trimethyltrideca-6,10-dienyl]-3-methylfuran-2-one?

The IUPAC name of 5-hydroxy-5-[(2R,6E,10E)-13-(2-methoxy-5-oxo-2H-furan-4-yl)-2,6,10-trimethyltrideca-6,10-dienyl]-3-methylfuran-2-one (CID 163108186) is 5-hydroxy-5-[(2R,6E,10E)-13-(2-methoxy-5-oxo-2H-furan-4-yl)-2,6,10-trimethyltrideca-6,10-dienyl]-3-methylfuran-2-one.

What is the SMILES notation for 5-hydroxy-5-[(2R,6E,10E)-13-(2-methoxy-5-oxo-2H-furan-4-yl)-2,6,10-trimethyltrideca-6,10-dienyl]-3-methylfuran-2-one?

The canonical SMILES for 5-hydroxy-5-[(2R,6E,10E)-13-(2-methoxy-5-oxo-2H-furan-4-yl)-2,6,10-trimethyltrideca-6,10-dienyl]-3-methylfuran-2-one is COC1C=C(CC/C=C(\C)CC/C=C(\C)CCC[C@@H](C)CC2(O)C=C(C)C(=O)O2)C(=O)O1.

What is the InChIKey of 5-hydroxy-5-[(2R,6E,10E)-13-(2-methoxy-5-oxo-2H-furan-4-yl)-2,6,10-trimethyltrideca-6,10-dienyl]-3-methylfuran-2-one?

The InChIKey is DFJJMQJQONEJJJ-RFEGRCLASA-N. The full InChI is InChI=1S/C26H38O6/c1-18(11-7-13-20(3)16-26(29)17-21(4)24(27)32-26)9-6-10-19(2)12-8-14-22-15-23(30-5)31-25(22)28/h9,12,15,17,20,23,29H,6-8,10-11,13-14,16H2,1-5H3/b18-9+,19-12+/t20-,23?,26?/m1/s1.

What are the key properties of 5-hydroxy-5-[(2R,6E,10E)-13-(2-methoxy-5-oxo-2H-furan-4-yl)-2,6,10-trimethyltrideca-6,10-dienyl]-3-methylfuran-2-one?

5-hydroxy-5-[(2R,6E,10E)-13-(2-methoxy-5-oxo-2H-furan-4-yl)-2,6,10-trimethyltrideca-6,10-dienyl]-3-methylfuran-2-one has a molecular weight of 446.58 g/mol, XLogP of 5.28, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-hydroxy-5-[(2R,6E,10E)-13-(2-methoxy-5-oxo-2H-furan-4-yl)-2,6,10-trimethyltrideca-6,10-dienyl]-3-methylfuran-2-one is sourced from PubChem (CID 163108186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).