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

C25H38O4 — CID 11338615

IUPAC2-hydroxy-3-[(E)-7-hydroxy-4-methyl-8-methylidene-10-(2,6,6-trimethylcyclohexen-1-yl)dec-3-enyl]-2H-furan-5-one
SMILESC=C(CCC1=C(C)CCCC1(C)C)C(O)CC/C(C)=C/CCC1=CC(=O)OC1O
InChIInChI=1S/C25H38O4/c1-17(8-6-10-20-16-23(27)29-24(20)28)11-14-22(26)19(3)12-13-21-18(2)9-7-15-25(21,4)5/h8,16,22,24,26,28H,3,6-7,9-15H2,1-2,4-5H3/b17-8+
InChIKeyJXCLIVLCZCUOJG-CAOOACKPSA-N
MW402.58 g/mol
LogP5.52
Rot. Bonds10

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

2-hydroxy-3-[(E)-7-hydroxy-4-methyl-8-methylidene-10-(2,6,6-trimethylcyclohexen-1-yl)dec-3-enyl]-2H-furan-5-one (PubChem CID 11338615) has the molecular formula C25H38O4 and a molecular weight of 402.58 g/mol. Its IUPAC name is 2-hydroxy-3-[(E)-7-hydroxy-4-methyl-8-methylidene-10-(2,6,6-trimethylcyclohexen-1-yl)dec-3-enyl]-2H-furan-5-one.

Molecular Properties

Compound Name2-hydroxy-3-[(E)-7-hydroxy-4-methyl-8-methylidene-10-(2,6,6-trimethylcyclohexen-1-yl)dec-3-enyl]-2H-furan-5-one
PubChem CID11338615
Molecular FormulaC25H38O4
Molecular Weight402.58 g/mol
Exact Mass402.28
IUPAC Name2-hydroxy-3-[(E)-7-hydroxy-4-methyl-8-methylidene-10-(2,6,6-trimethylcyclohexen-1-yl)dec-3-enyl]-2H-furan-5-one
SMILESC=C(CCC1=C(C)CCCC1(C)C)C(O)CC/C(C)=C/CCC1=CC(=O)OC1O
InChIInChI=1S/C25H38O4/c1-17(8-6-10-20-16-23(27)29-24(20)28)11-14-22(26)19(3)12-13-21-18(2)9-7-15-25(21,4)5/h8,16,22,24,26,28H,3,6-7,9-15H2,1-2,4-5H3/b17-8+
InChIKeyJXCLIVLCZCUOJG-CAOOACKPSA-N
XLogP5.52
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.58
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-hydroxy-3-[(E)-7-hydroxy-4-methyl-8-methylidene-10-(2,6,6-trimethylcyclohexen-1-yl)dec-3-enyl]-2H-furan-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[(E)-7-hydroxy-4-methyl-8-methylidene-10-(2,6,6-trimethylcyclohexen-1-yl)dec-3-enyl]-2H-furan-5-one?
The IUPAC name of 2-hydroxy-3-[(E)-7-hydroxy-4-methyl-8-methylidene-10-(2,6,6-trimethylcyclohexen-1-yl)dec-3-enyl]-2H-furan-5-one (CID 11338615) is 2-hydroxy-3-[(E)-7-hydroxy-4-methyl-8-methylidene-10-(2,6,6-trimethylcyclohexen-1-yl)dec-3-enyl]-2H-furan-5-one.
What is the SMILES notation for 2-hydroxy-3-[(E)-7-hydroxy-4-methyl-8-methylidene-10-(2,6,6-trimethylcyclohexen-1-yl)dec-3-enyl]-2H-furan-5-one?
The canonical SMILES for 2-hydroxy-3-[(E)-7-hydroxy-4-methyl-8-methylidene-10-(2,6,6-trimethylcyclohexen-1-yl)dec-3-enyl]-2H-furan-5-one is C=C(CCC1=C(C)CCCC1(C)C)C(O)CC/C(C)=C/CCC1=CC(=O)OC1O.
What is the InChIKey of 2-hydroxy-3-[(E)-7-hydroxy-4-methyl-8-methylidene-10-(2,6,6-trimethylcyclohexen-1-yl)dec-3-enyl]-2H-furan-5-one?
The InChIKey is JXCLIVLCZCUOJG-CAOOACKPSA-N. The full InChI is InChI=1S/C25H38O4/c1-17(8-6-10-20-16-23(27)29-24(20)28)11-14-22(26)19(3)12-13-21-18(2)9-7-15-25(21,4)5/h8,16,22,24,26,28H,3,6-7,9-15H2,1-2,4-5H3/b17-8+.
What are the key properties of 2-hydroxy-3-[(E)-7-hydroxy-4-methyl-8-methylidene-10-(2,6,6-trimethylcyclohexen-1-yl)dec-3-enyl]-2H-furan-5-one?
2-hydroxy-3-[(E)-7-hydroxy-4-methyl-8-methylidene-10-(2,6,6-trimethylcyclohexen-1-yl)dec-3-enyl]-2H-furan-5-one has a molecular weight of 402.58 g/mol, XLogP of 5.52, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[(E)-7-hydroxy-4-methyl-8-methylidene-10-(2,6,6-trimethylcyclohexen-1-yl)dec-3-enyl]-2H-furan-5-one is sourced from PubChem (CID 11338615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).