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

C19H26O5 — CID 156583112

IUPAC(4E,8E)-10-[(1R,5R,6R)-5-hydroxy-4-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-4,8-dimethyldeca-4,8-dienoic acid
SMILESCC1=CC(=O)[C@]2(C/C=C(\C)CC/C=C(\C)CCC(=O)O)O[C@@H]2[C@@H]1O
InChIInChI=1S/C19H26O5/c1-12(7-8-16(21)22)5-4-6-13(2)9-10-19-15(20)11-14(3)17(23)18(19)24-19/h5,9,11,17-18,23H,4,6-8,10H2,1-3H3,(H,21,22)/b12-5+,13-9+/t17-,18-,19+/m1/s1
InChIKeyHBBPSZMHZYLCEF-DLBFLGCKSA-N
MW334.41 g/mol
LogP2.94
Rot. Bonds8

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

(4E,8E)-10-[(1R,5R,6R)-5-hydroxy-4-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-4,8-dimethyldeca-4,8-dienoic acid (PubChem CID 156583112) has the molecular formula C19H26O5 and a molecular weight of 334.41 g/mol. Its IUPAC name is (4E,8E)-10-[(1R,5R,6R)-5-hydroxy-4-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-4,8-dimethyldeca-4,8-dienoic acid.

Molecular Properties

Compound Name(4E,8E)-10-[(1R,5R,6R)-5-hydroxy-4-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-4,8-dimethyldeca-4,8-dienoic acid
PubChem CID156583112
Molecular FormulaC19H26O5
Molecular Weight334.41 g/mol
Exact Mass334.18
IUPAC Name(4E,8E)-10-[(1R,5R,6R)-5-hydroxy-4-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-4,8-dimethyldeca-4,8-dienoic acid
SMILESCC1=CC(=O)[C@]2(C/C=C(\C)CC/C=C(\C)CCC(=O)O)O[C@@H]2[C@@H]1O
InChIInChI=1S/C19H26O5/c1-12(7-8-16(21)22)5-4-6-13(2)9-10-19-15(20)11-14(3)17(23)18(19)24-19/h5,9,11,17-18,23H,4,6-8,10H2,1-3H3,(H,21,22)/b12-5+,13-9+/t17-,18-,19+/m1/s1
InChIKeyHBBPSZMHZYLCEF-DLBFLGCKSA-N
XLogP2.94
TPSA87.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4E,8E)-10-[(1R,5R,6R)-5-hydroxy-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 (4E,8E)-10-[(1R,5R,6R)-5-hydroxy-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 (4E,8E)-10-[(1R,5R,6R)-5-hydroxy-4-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-4,8-dimethyldeca-4,8-dienoic acid (CID 156583112) is (4E,8E)-10-[(1R,5R,6R)-5-hydroxy-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 (4E,8E)-10-[(1R,5R,6R)-5-hydroxy-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 (4E,8E)-10-[(1R,5R,6R)-5-hydroxy-4-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-4,8-dimethyldeca-4,8-dienoic acid is CC1=CC(=O)[C@]2(C/C=C(\C)CC/C=C(\C)CCC(=O)O)O[C@@H]2[C@@H]1O.
What is the InChIKey of (4E,8E)-10-[(1R,5R,6R)-5-hydroxy-4-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-4,8-dimethyldeca-4,8-dienoic acid?
The InChIKey is HBBPSZMHZYLCEF-DLBFLGCKSA-N. The full InChI is InChI=1S/C19H26O5/c1-12(7-8-16(21)22)5-4-6-13(2)9-10-19-15(20)11-14(3)17(23)18(19)24-19/h5,9,11,17-18,23H,4,6-8,10H2,1-3H3,(H,21,22)/b12-5+,13-9+/t17-,18-,19+/m1/s1.
What are the key properties of (4E,8E)-10-[(1R,5R,6R)-5-hydroxy-4-methyl-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-4,8-dimethyldeca-4,8-dienoic acid?
(4E,8E)-10-[(1R,5R,6R)-5-hydroxy-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 334.41 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,8E)-10-[(1R,5R,6R)-5-hydroxy-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 156583112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).