10-[(1R,5R,6R)-5-acetyloxy-4-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-4,8-dimethyldeca-4,8-dienoic acid

C21H28O6 — CID 139590756

IUPAC10-[(1R,5R,6R)-5-acetyloxy-4-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-4,8-dimethyldeca-4,8-dienoic acid
SMILESCC(=O)O[C@@H]1C(C)=CC(=O)[C@]2(CC=C(C)CCC=C(C)CCC(=O)O)O[C@H]12
InChIInChI=1S/C21H28O6/c1-13(8-9-18(24)25)6-5-7-14(2)10-11-21-17(23)12-15(3)19(20(21)27-21)26-16(4)22/h6,10,12,19-20H,5,7-9,11H2,1-4H3,(H,24,25)/t19-,20-,21+/m1/s1
InChIKeyVCQNCKMTKVXQKA-NJYVYQBISA-N
MW376.45 g/mol
LogP3.51
Rot. Bonds9

About 10-[(1R,5R,6R)-5-acetyloxy-4-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-4,8-dimethyldeca-4,8-dienoic acid

10-[(1R,5R,6R)-5-acetyloxy-4-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-4,8-dimethyldeca-4,8-dienoic acid (PubChem CID 139590756) has the molecular formula C21H28O6 and a molecular weight of 376.45 g/mol. Its IUPAC name is 10-[(1R,5R,6R)-5-acetyloxy-4-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-4,8-dimethyldeca-4,8-dienoic acid.

Molecular Properties

Compound Name10-[(1R,5R,6R)-5-acetyloxy-4-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-4,8-dimethyldeca-4,8-dienoic acid
PubChem CID139590756
Molecular FormulaC21H28O6
Molecular Weight376.45 g/mol
Exact Mass376.19
IUPAC Name10-[(1R,5R,6R)-5-acetyloxy-4-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-4,8-dimethyldeca-4,8-dienoic acid
SMILESCC(=O)O[C@@H]1C(C)=CC(=O)[C@]2(CC=C(C)CCC=C(C)CCC(=O)O)O[C@H]12
InChIInChI=1S/C21H28O6/c1-13(8-9-18(24)25)6-5-7-14(2)10-11-21-17(23)12-15(3)19(20(21)27-21)26-16(4)22/h6,10,12,19-20H,5,7-9,11H2,1-4H3,(H,24,25)/t19-,20-,21+/m1/s1
InChIKeyVCQNCKMTKVXQKA-NJYVYQBISA-N
XLogP3.51
TPSA93.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 10-[(1R,5R,6R)-5-acetyloxy-4-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-4,8-dimethyldeca-4,8-dienoic acid 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 10-[(1R,5R,6R)-5-acetyloxy-4-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-4,8-dimethyldeca-4,8-dienoic acid?
The IUPAC name of 10-[(1R,5R,6R)-5-acetyloxy-4-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-4,8-dimethyldeca-4,8-dienoic acid (CID 139590756) is 10-[(1R,5R,6R)-5-acetyloxy-4-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-4,8-dimethyldeca-4,8-dienoic acid.
What is the SMILES notation for 10-[(1R,5R,6R)-5-acetyloxy-4-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-4,8-dimethyldeca-4,8-dienoic acid?
The canonical SMILES for 10-[(1R,5R,6R)-5-acetyloxy-4-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-4,8-dimethyldeca-4,8-dienoic acid is CC(=O)O[C@@H]1C(C)=CC(=O)[C@]2(CC=C(C)CCC=C(C)CCC(=O)O)O[C@H]12.
What is the InChIKey of 10-[(1R,5R,6R)-5-acetyloxy-4-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-4,8-dimethyldeca-4,8-dienoic acid?
The InChIKey is VCQNCKMTKVXQKA-NJYVYQBISA-N. The full InChI is InChI=1S/C21H28O6/c1-13(8-9-18(24)25)6-5-7-14(2)10-11-21-17(23)12-15(3)19(20(21)27-21)26-16(4)22/h6,10,12,19-20H,5,7-9,11H2,1-4H3,(H,24,25)/t19-,20-,21+/m1/s1.
What are the key properties of 10-[(1R,5R,6R)-5-acetyloxy-4-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-4,8-dimethyldeca-4,8-dienoic acid?
10-[(1R,5R,6R)-5-acetyloxy-4-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-4,8-dimethyldeca-4,8-dienoic acid has a molecular weight of 376.45 g/mol, XLogP of 3.51, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(1R,5R,6R)-5-acetyloxy-4-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-4,8-dimethyldeca-4,8-dienoic acid is sourced from PubChem (CID 139590756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).