(2R)-2-[(2R,5E,9E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-5,9-dienyl]-3-hydroxy-4-methyl-2H-furan-5-one

C25H36O4 — CID 163190362

About (2R)-2-[(2R,5E,9E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-5,9-dienyl]-3-hydroxy-4-methyl-2H-furan-5-one

(2R)-2-[(2R,5E,9E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-5,9-dienyl]-3-hydroxy-4-methyl-2H-furan-5-one (PubChem CID 163190362) has the molecular formula C25H36O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is (2R)-2-[(2R,5E,9E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-5,9-dienyl]-3-hydroxy-4-methyl-2H-furan-5-one.

Molecular Properties

• Compound Name: (2R)-2-[(2R,5E,9E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-5,9-dienyl]-3-hydroxy-4-methyl-2H-furan-5-one
• PubChem CID: 163190362
• Molecular Formula: C25H36O4
• Molecular Weight: 400.56 g/mol
• Exact Mass: 400.26
• IUPAC Name: (2R)-2-[(2R,5E,9E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-5,9-dienyl]-3-hydroxy-4-methyl-2H-furan-5-one
• SMILES: CC1=C(O)[C@@H](C[C@H](C)CC/C=C(\C)CC/C=C(\C)CCCc2ccoc2)OC1=O
• InChI: InChI=1S/C25H36O4/c1-18(8-5-9-19(2)11-7-13-22-14-15-28-17-22)10-6-12-20(3)16-23-24(26)21(4)25(27)29-23/h9-10,14-15,17,20,23,26H,5-8,11-13,16H2,1-4H3/b18-10+,19-9+/t20-,23-/m1/s1
• InChIKey: KMWTVCMTGSLJFU-ARDFBARUSA-N
• XLogP: 6.84
• TPSA: 59.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.56
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2R,5E,9E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-5,9-dienyl]-3-hydroxy-4-methyl-2H-furan-5-one?

The IUPAC name of (2R)-2-[(2R,5E,9E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-5,9-dienyl]-3-hydroxy-4-methyl-2H-furan-5-one (CID 163190362) is (2R)-2-[(2R,5E,9E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-5,9-dienyl]-3-hydroxy-4-methyl-2H-furan-5-one.

What is the SMILES notation for (2R)-2-[(2R,5E,9E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-5,9-dienyl]-3-hydroxy-4-methyl-2H-furan-5-one?

The canonical SMILES for (2R)-2-[(2R,5E,9E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-5,9-dienyl]-3-hydroxy-4-methyl-2H-furan-5-one is CC1=C(O)[C@@H](C[C@H](C)CC/C=C(\C)CC/C=C(\C)CCCc2ccoc2)OC1=O.

What is the InChIKey of (2R)-2-[(2R,5E,9E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-5,9-dienyl]-3-hydroxy-4-methyl-2H-furan-5-one?

The InChIKey is KMWTVCMTGSLJFU-ARDFBARUSA-N. The full InChI is InChI=1S/C25H36O4/c1-18(8-5-9-19(2)11-7-13-22-14-15-28-17-22)10-6-12-20(3)16-23-24(26)21(4)25(27)29-23/h9-10,14-15,17,20,23,26H,5-8,11-13,16H2,1-4H3/b18-10+,19-9+/t20-,23-/m1/s1.

What are the key properties of (2R)-2-[(2R,5E,9E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-5,9-dienyl]-3-hydroxy-4-methyl-2H-furan-5-one?

(2R)-2-[(2R,5E,9E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-5,9-dienyl]-3-hydroxy-4-methyl-2H-furan-5-one has a molecular weight of 400.56 g/mol, XLogP of 6.84, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(2R,5E,9E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-5,9-dienyl]-3-hydroxy-4-methyl-2H-furan-5-one is sourced from PubChem (CID 163190362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).