3-[(E,7R)-7-hydroxy-4-methyl-8-methylidene-10-[(1R,6R)-1,2,6-trimethyl-4-oxocyclohex-2-en-1-yl]dec-3-enyl]-2H-furan-5-one

C25H36O4 — CID 10250408

About 3-[(E,7R)-7-hydroxy-4-methyl-8-methylidene-10-[(1R,6R)-1,2,6-trimethyl-4-oxocyclohex-2-en-1-yl]dec-3-enyl]-2H-furan-5-one

3-[(E,7R)-7-hydroxy-4-methyl-8-methylidene-10-[(1R,6R)-1,2,6-trimethyl-4-oxocyclohex-2-en-1-yl]dec-3-enyl]-2H-furan-5-one (PubChem CID 10250408) has the molecular formula C25H36O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is 3-[(E,7R)-7-hydroxy-4-methyl-8-methylidene-10-[(1R,6R)-1,2,6-trimethyl-4-oxocyclohex-2-en-1-yl]dec-3-enyl]-2H-furan-5-one.

Molecular Properties

• Compound Name: 3-[(E,7R)-7-hydroxy-4-methyl-8-methylidene-10-[(1R,6R)-1,2,6-trimethyl-4-oxocyclohex-2-en-1-yl]dec-3-enyl]-2H-furan-5-one
• PubChem CID: 10250408
• Molecular Formula: C25H36O4
• Molecular Weight: 400.56 g/mol
• Exact Mass: 400.26
• IUPAC Name: 3-[(E,7R)-7-hydroxy-4-methyl-8-methylidene-10-[(1R,6R)-1,2,6-trimethyl-4-oxocyclohex-2-en-1-yl]dec-3-enyl]-2H-furan-5-one
• SMILES: C=C(CC[C@@]1(C)C(C)=CC(=O)C[C@H]1C)[C@H](O)CC/C(C)=C/CCC1=CC(=O)OC1
• InChI: InChI=1S/C25H36O4/c1-17(7-6-8-21-15-24(28)29-16-21)9-10-23(27)18(2)11-12-25(5)19(3)13-22(26)14-20(25)4/h7,13,15,20,23,27H,2,6,8-12,14,16H2,1,3-5H3/b17-7+/t20-,23-,25+/m1/s1
• InChIKey: WKRZIWIETCWPTL-GFFGXQLJSA-N
• XLogP: 5.24
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.56
LogP ≤ 5	5.24
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 3-[(E,7R)-7-hydroxy-4-methyl-8-methylidene-10-[(1R,6R)-1,2,6-trimethyl-4-oxocyclohex-2-en-1-yl]dec-3-enyl]-2H-furan-5-one?

The IUPAC name of 3-[(E,7R)-7-hydroxy-4-methyl-8-methylidene-10-[(1R,6R)-1,2,6-trimethyl-4-oxocyclohex-2-en-1-yl]dec-3-enyl]-2H-furan-5-one (CID 10250408) is 3-[(E,7R)-7-hydroxy-4-methyl-8-methylidene-10-[(1R,6R)-1,2,6-trimethyl-4-oxocyclohex-2-en-1-yl]dec-3-enyl]-2H-furan-5-one.

What is the SMILES notation for 3-[(E,7R)-7-hydroxy-4-methyl-8-methylidene-10-[(1R,6R)-1,2,6-trimethyl-4-oxocyclohex-2-en-1-yl]dec-3-enyl]-2H-furan-5-one?

The canonical SMILES for 3-[(E,7R)-7-hydroxy-4-methyl-8-methylidene-10-[(1R,6R)-1,2,6-trimethyl-4-oxocyclohex-2-en-1-yl]dec-3-enyl]-2H-furan-5-one is C=C(CC[C@@]1(C)C(C)=CC(=O)C[C@H]1C)[C@H](O)CC/C(C)=C/CCC1=CC(=O)OC1.

What is the InChIKey of 3-[(E,7R)-7-hydroxy-4-methyl-8-methylidene-10-[(1R,6R)-1,2,6-trimethyl-4-oxocyclohex-2-en-1-yl]dec-3-enyl]-2H-furan-5-one?

The InChIKey is WKRZIWIETCWPTL-GFFGXQLJSA-N. The full InChI is InChI=1S/C25H36O4/c1-17(7-6-8-21-15-24(28)29-16-21)9-10-23(27)18(2)11-12-25(5)19(3)13-22(26)14-20(25)4/h7,13,15,20,23,27H,2,6,8-12,14,16H2,1,3-5H3/b17-7+/t20-,23-,25+/m1/s1.

What are the key properties of 3-[(E,7R)-7-hydroxy-4-methyl-8-methylidene-10-[(1R,6R)-1,2,6-trimethyl-4-oxocyclohex-2-en-1-yl]dec-3-enyl]-2H-furan-5-one?

3-[(E,7R)-7-hydroxy-4-methyl-8-methylidene-10-[(1R,6R)-1,2,6-trimethyl-4-oxocyclohex-2-en-1-yl]dec-3-enyl]-2H-furan-5-one has a molecular weight of 400.56 g/mol, XLogP of 5.24, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E,7R)-7-hydroxy-4-methyl-8-methylidene-10-[(1R,6R)-1,2,6-trimethyl-4-oxocyclohex-2-en-1-yl]dec-3-enyl]-2H-furan-5-one is sourced from PubChem (CID 10250408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).