2-hydroxy-3-[(3E,7E)-1-hydroxy-4-(hydroxymethyl)-8-methyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2H-furan-5-one

C25H38O5 — CID 24896702

About 2-hydroxy-3-[(3E,7E)-1-hydroxy-4-(hydroxymethyl)-8-methyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2H-furan-5-one

2-hydroxy-3-[(3E,7E)-1-hydroxy-4-(hydroxymethyl)-8-methyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2H-furan-5-one (PubChem CID 24896702) has the molecular formula C25H38O5 and a molecular weight of 418.57 g/mol. Its IUPAC name is 2-hydroxy-3-[(3E,7E)-1-hydroxy-4-(hydroxymethyl)-8-methyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2H-furan-5-one.

Molecular Properties

• Compound Name: 2-hydroxy-3-[(3E,7E)-1-hydroxy-4-(hydroxymethyl)-8-methyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2H-furan-5-one
• PubChem CID: 24896702
• Molecular Formula: C25H38O5
• Molecular Weight: 418.57 g/mol
• Exact Mass: 418.27
• IUPAC Name: 2-hydroxy-3-[(3E,7E)-1-hydroxy-4-(hydroxymethyl)-8-methyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2H-furan-5-one
• SMILES: CC1=C(CC/C(C)=C/CC/C(=C\CC(O)C2=CC(=O)OC2O)CO)C(C)(C)CCC1
• InChI: InChI=1S/C25H38O5/c1-17(10-12-21-18(2)8-6-14-25(21,3)4)7-5-9-19(16-26)11-13-22(27)20-15-23(28)30-24(20)29/h7,11,15,22,24,26-27,29H,5-6,8-10,12-14,16H2,1-4H3/b17-7+,19-11+
• InChIKey: KSNNYMFBQQASJN-QGQXVBDASA-N
• XLogP: 4.49
• TPSA: 86.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.57
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[(3E,7E)-1-hydroxy-4-(hydroxymethyl)-8-methyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2H-furan-5-one?

The IUPAC name of 2-hydroxy-3-[(3E,7E)-1-hydroxy-4-(hydroxymethyl)-8-methyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2H-furan-5-one (CID 24896702) is 2-hydroxy-3-[(3E,7E)-1-hydroxy-4-(hydroxymethyl)-8-methyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2H-furan-5-one.

What is the SMILES notation for 2-hydroxy-3-[(3E,7E)-1-hydroxy-4-(hydroxymethyl)-8-methyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2H-furan-5-one?

The canonical SMILES for 2-hydroxy-3-[(3E,7E)-1-hydroxy-4-(hydroxymethyl)-8-methyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2H-furan-5-one is CC1=C(CC/C(C)=C/CC/C(=C\CC(O)C2=CC(=O)OC2O)CO)C(C)(C)CCC1.

What is the InChIKey of 2-hydroxy-3-[(3E,7E)-1-hydroxy-4-(hydroxymethyl)-8-methyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2H-furan-5-one?

The InChIKey is KSNNYMFBQQASJN-QGQXVBDASA-N. The full InChI is InChI=1S/C25H38O5/c1-17(10-12-21-18(2)8-6-14-25(21,3)4)7-5-9-19(16-26)11-13-22(27)20-15-23(28)30-24(20)29/h7,11,15,22,24,26-27,29H,5-6,8-10,12-14,16H2,1-4H3/b17-7+,19-11+.

What are the key properties of 2-hydroxy-3-[(3E,7E)-1-hydroxy-4-(hydroxymethyl)-8-methyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2H-furan-5-one?

2-hydroxy-3-[(3E,7E)-1-hydroxy-4-(hydroxymethyl)-8-methyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2H-furan-5-one has a molecular weight of 418.57 g/mol, XLogP of 4.49, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-3-[(3E,7E)-1-hydroxy-4-(hydroxymethyl)-8-methyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2H-furan-5-one is sourced from PubChem (CID 24896702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).