[(1Z,3R,4E,8E)-4,8-dimethyl-1-[(5R)-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]-11-(5-oxo-2H-furan-3-yl)undeca-4,8-dien-3-yl] acetate

C27H36O6 — CID 162931870

IUPAC[(1Z,3R,4E,8E)-4,8-dimethyl-1-[(5R)-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]-11-(5-oxo-2H-furan-3-yl)undeca-4,8-dien-3-yl] acetate
SMILESCC(=O)O[C@H](C/C=C1/C[C@H](C=C(C)C)OC1=O)/C(C)=C/CC/C(C)=C/CCC1=CC(=O)OC1
InChIInChI=1S/C27H36O6/c1-18(2)14-24-16-23(27(30)33-24)12-13-25(32-21(5)28)20(4)10-6-8-19(3)9-7-11-22-15-26(29)31-17-22/h9-10,12,14-15,24-25H,6-8,11,13,16-17H2,1-5H3/b19-9+,20-10+,23-12-/t24-,25+/m0/s1
InChIKeySAORVJUYIMHNGG-PRBGZQACSA-N
MW456.58 g/mol
LogP5.45
Rot. Bonds11

About [(1Z,3R,4E,8E)-4,8-dimethyl-1-[(5R)-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]-11-(5-oxo-2H-furan-3-yl)undeca-4,8-dien-3-yl] acetate

[(1Z,3R,4E,8E)-4,8-dimethyl-1-[(5R)-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]-11-(5-oxo-2H-furan-3-yl)undeca-4,8-dien-3-yl] acetate (PubChem CID 162931870) has the molecular formula C27H36O6 and a molecular weight of 456.58 g/mol. Its IUPAC name is [(1Z,3R,4E,8E)-4,8-dimethyl-1-[(5R)-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]-11-(5-oxo-2H-furan-3-yl)undeca-4,8-dien-3-yl] acetate.

Molecular Properties

Compound Name[(1Z,3R,4E,8E)-4,8-dimethyl-1-[(5R)-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]-11-(5-oxo-2H-furan-3-yl)undeca-4,8-dien-3-yl] acetate
PubChem CID162931870
Molecular FormulaC27H36O6
Molecular Weight456.58 g/mol
Exact Mass456.25
IUPAC Name[(1Z,3R,4E,8E)-4,8-dimethyl-1-[(5R)-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]-11-(5-oxo-2H-furan-3-yl)undeca-4,8-dien-3-yl] acetate
SMILESCC(=O)O[C@H](C/C=C1/C[C@H](C=C(C)C)OC1=O)/C(C)=C/CC/C(C)=C/CCC1=CC(=O)OC1
InChIInChI=1S/C27H36O6/c1-18(2)14-24-16-23(27(30)33-24)12-13-25(32-21(5)28)20(4)10-6-8-19(3)9-7-11-22-15-26(29)31-17-22/h9-10,12,14-15,24-25H,6-8,11,13,16-17H2,1-5H3/b19-9+,20-10+,23-12-/t24-,25+/m0/s1
InChIKeySAORVJUYIMHNGG-PRBGZQACSA-N
XLogP5.45
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.58
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1Z,3R,4E,8E)-4,8-dimethyl-1-[(5R)-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]-11-(5-oxo-2H-furan-3-yl)undeca-4,8-dien-3-yl] 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 [(1Z,3R,4E,8E)-4,8-dimethyl-1-[(5R)-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]-11-(5-oxo-2H-furan-3-yl)undeca-4,8-dien-3-yl] acetate?
The IUPAC name of [(1Z,3R,4E,8E)-4,8-dimethyl-1-[(5R)-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]-11-(5-oxo-2H-furan-3-yl)undeca-4,8-dien-3-yl] acetate (CID 162931870) is [(1Z,3R,4E,8E)-4,8-dimethyl-1-[(5R)-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]-11-(5-oxo-2H-furan-3-yl)undeca-4,8-dien-3-yl] acetate.
What is the SMILES notation for [(1Z,3R,4E,8E)-4,8-dimethyl-1-[(5R)-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]-11-(5-oxo-2H-furan-3-yl)undeca-4,8-dien-3-yl] acetate?
The canonical SMILES for [(1Z,3R,4E,8E)-4,8-dimethyl-1-[(5R)-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]-11-(5-oxo-2H-furan-3-yl)undeca-4,8-dien-3-yl] acetate is CC(=O)O[C@H](C/C=C1/C[C@H](C=C(C)C)OC1=O)/C(C)=C/CC/C(C)=C/CCC1=CC(=O)OC1.
What is the InChIKey of [(1Z,3R,4E,8E)-4,8-dimethyl-1-[(5R)-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]-11-(5-oxo-2H-furan-3-yl)undeca-4,8-dien-3-yl] acetate?
The InChIKey is SAORVJUYIMHNGG-PRBGZQACSA-N. The full InChI is InChI=1S/C27H36O6/c1-18(2)14-24-16-23(27(30)33-24)12-13-25(32-21(5)28)20(4)10-6-8-19(3)9-7-11-22-15-26(29)31-17-22/h9-10,12,14-15,24-25H,6-8,11,13,16-17H2,1-5H3/b19-9+,20-10+,23-12-/t24-,25+/m0/s1.
What are the key properties of [(1Z,3R,4E,8E)-4,8-dimethyl-1-[(5R)-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]-11-(5-oxo-2H-furan-3-yl)undeca-4,8-dien-3-yl] acetate?
[(1Z,3R,4E,8E)-4,8-dimethyl-1-[(5R)-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]-11-(5-oxo-2H-furan-3-yl)undeca-4,8-dien-3-yl] acetate has a molecular weight of 456.58 g/mol, XLogP of 5.45, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1Z,3R,4E,8E)-4,8-dimethyl-1-[(5R)-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]-11-(5-oxo-2H-furan-3-yl)undeca-4,8-dien-3-yl] acetate is sourced from PubChem (CID 162931870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).