[5-[(E,3R,4S)-3-acetyloxy-2,4-dimethylhex-1-enyl]-2-ethyl-5-methyl-4-oxofuran-3-yl]methyl acetate

C20H30O6 — CID 10546872

IUPAC[5-[(E,3R,4S)-3-acetyloxy-2,4-dimethylhex-1-enyl]-2-ethyl-5-methyl-4-oxofuran-3-yl]methyl acetate
SMILESCCC1=C(COC(C)=O)C(=O)C(C)(/C=C(\C)[C@H](OC(C)=O)[C@@H](C)CC)O1
InChIInChI=1S/C20H30O6/c1-8-12(3)18(25-15(6)22)13(4)10-20(7)19(23)16(11-24-14(5)21)17(9-2)26-20/h10,12,18H,8-9,11H2,1-7H3/b13-10+/t12-,18+,20?/m0/s1
InChIKeyLVCZQMMHPNOACI-WBTMUPGWSA-N
MW366.45 g/mol
LogP3.50
Rot. Bonds8

About [5-[(E,3R,4S)-3-acetyloxy-2,4-dimethylhex-1-enyl]-2-ethyl-5-methyl-4-oxofuran-3-yl]methyl acetate

[5-[(E,3R,4S)-3-acetyloxy-2,4-dimethylhex-1-enyl]-2-ethyl-5-methyl-4-oxofuran-3-yl]methyl acetate (PubChem CID 10546872) has the molecular formula C20H30O6 and a molecular weight of 366.45 g/mol. Its IUPAC name is [5-[(E,3R,4S)-3-acetyloxy-2,4-dimethylhex-1-enyl]-2-ethyl-5-methyl-4-oxofuran-3-yl]methyl acetate.

Molecular Properties

Compound Name[5-[(E,3R,4S)-3-acetyloxy-2,4-dimethylhex-1-enyl]-2-ethyl-5-methyl-4-oxofuran-3-yl]methyl acetate
PubChem CID10546872
Molecular FormulaC20H30O6
Molecular Weight366.45 g/mol
Exact Mass366.20
IUPAC Name[5-[(E,3R,4S)-3-acetyloxy-2,4-dimethylhex-1-enyl]-2-ethyl-5-methyl-4-oxofuran-3-yl]methyl acetate
SMILESCCC1=C(COC(C)=O)C(=O)C(C)(/C=C(\C)[C@H](OC(C)=O)[C@@H](C)CC)O1
InChIInChI=1S/C20H30O6/c1-8-12(3)18(25-15(6)22)13(4)10-20(7)19(23)16(11-24-14(5)21)17(9-2)26-20/h10,12,18H,8-9,11H2,1-7H3/b13-10+/t12-,18+,20?/m0/s1
InChIKeyLVCZQMMHPNOACI-WBTMUPGWSA-N
XLogP3.50
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [5-[(E,3R,4S)-3-acetyloxy-2,4-dimethylhex-1-enyl]-2-ethyl-5-methyl-4-oxofuran-3-yl]methyl acetate 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 [5-[(E,3R,4S)-3-acetyloxy-2,4-dimethylhex-1-enyl]-2-ethyl-5-methyl-4-oxofuran-3-yl]methyl acetate?
The IUPAC name of [5-[(E,3R,4S)-3-acetyloxy-2,4-dimethylhex-1-enyl]-2-ethyl-5-methyl-4-oxofuran-3-yl]methyl acetate (CID 10546872) is [5-[(E,3R,4S)-3-acetyloxy-2,4-dimethylhex-1-enyl]-2-ethyl-5-methyl-4-oxofuran-3-yl]methyl acetate.
What is the SMILES notation for [5-[(E,3R,4S)-3-acetyloxy-2,4-dimethylhex-1-enyl]-2-ethyl-5-methyl-4-oxofuran-3-yl]methyl acetate?
The canonical SMILES for [5-[(E,3R,4S)-3-acetyloxy-2,4-dimethylhex-1-enyl]-2-ethyl-5-methyl-4-oxofuran-3-yl]methyl acetate is CCC1=C(COC(C)=O)C(=O)C(C)(/C=C(\C)[C@H](OC(C)=O)[C@@H](C)CC)O1.
What is the InChIKey of [5-[(E,3R,4S)-3-acetyloxy-2,4-dimethylhex-1-enyl]-2-ethyl-5-methyl-4-oxofuran-3-yl]methyl acetate?
The InChIKey is LVCZQMMHPNOACI-WBTMUPGWSA-N. The full InChI is InChI=1S/C20H30O6/c1-8-12(3)18(25-15(6)22)13(4)10-20(7)19(23)16(11-24-14(5)21)17(9-2)26-20/h10,12,18H,8-9,11H2,1-7H3/b13-10+/t12-,18+,20?/m0/s1.
What are the key properties of [5-[(E,3R,4S)-3-acetyloxy-2,4-dimethylhex-1-enyl]-2-ethyl-5-methyl-4-oxofuran-3-yl]methyl acetate?
[5-[(E,3R,4S)-3-acetyloxy-2,4-dimethylhex-1-enyl]-2-ethyl-5-methyl-4-oxofuran-3-yl]methyl acetate has a molecular weight of 366.45 g/mol, XLogP of 3.50, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(E,3R,4S)-3-acetyloxy-2,4-dimethylhex-1-enyl]-2-ethyl-5-methyl-4-oxofuran-3-yl]methyl acetate is sourced from PubChem (CID 10546872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).