[(1R,3E,7E,11Z)-4,8-dimethyl-11-[(5S)-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]-1-(5-oxo-2H-furan-3-yl)undeca-3,7-dienyl] acetate

C27H36O6 — CID 163032058

IUPAC[(1R,3E,7E,11Z)-4,8-dimethyl-11-[(5S)-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]-1-(5-oxo-2H-furan-3-yl)undeca-3,7-dienyl] acetate
SMILESCC(=O)O[C@H](C/C=C(\C)CC/C=C(\C)CC/C=C1/C[C@@H](C=C(C)C)OC1=O)C1=CC(=O)OC1
InChIInChI=1S/C27H36O6/c1-18(2)14-24-15-22(27(30)33-24)11-7-10-19(3)8-6-9-20(4)12-13-25(32-21(5)28)23-16-26(29)31-17-23/h8,11-12,14,16,24-25H,6-7,9-10,13,15,17H2,1-5H3/b19-8+,20-12+,22-11-/t24-,25-/m1/s1
InChIKeyGQLPZEDSWZUFKJ-KAOAGCLDSA-N
MW456.58 g/mol
LogP5.45
Rot. Bonds11

About [(1R,3E,7E,11Z)-4,8-dimethyl-11-[(5S)-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]-1-(5-oxo-2H-furan-3-yl)undeca-3,7-dienyl] acetate

[(1R,3E,7E,11Z)-4,8-dimethyl-11-[(5S)-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]-1-(5-oxo-2H-furan-3-yl)undeca-3,7-dienyl] acetate (PubChem CID 163032058) has the molecular formula C27H36O6 and a molecular weight of 456.58 g/mol. Its IUPAC name is [(1R,3E,7E,11Z)-4,8-dimethyl-11-[(5S)-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]-1-(5-oxo-2H-furan-3-yl)undeca-3,7-dienyl] acetate.

Molecular Properties

Compound Name[(1R,3E,7E,11Z)-4,8-dimethyl-11-[(5S)-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]-1-(5-oxo-2H-furan-3-yl)undeca-3,7-dienyl] acetate
PubChem CID163032058
Molecular FormulaC27H36O6
Molecular Weight456.58 g/mol
Exact Mass456.25
IUPAC Name[(1R,3E,7E,11Z)-4,8-dimethyl-11-[(5S)-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]-1-(5-oxo-2H-furan-3-yl)undeca-3,7-dienyl] acetate
SMILESCC(=O)O[C@H](C/C=C(\C)CC/C=C(\C)CC/C=C1/C[C@@H](C=C(C)C)OC1=O)C1=CC(=O)OC1
InChIInChI=1S/C27H36O6/c1-18(2)14-24-15-22(27(30)33-24)11-7-10-19(3)8-6-9-20(4)12-13-25(32-21(5)28)23-16-26(29)31-17-23/h8,11-12,14,16,24-25H,6-7,9-10,13,15,17H2,1-5H3/b19-8+,20-12+,22-11-/t24-,25-/m1/s1
InChIKeyGQLPZEDSWZUFKJ-KAOAGCLDSA-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 [(1R,3E,7E,11Z)-4,8-dimethyl-11-[(5S)-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]-1-(5-oxo-2H-furan-3-yl)undeca-3,7-dienyl] acetate with MolForge

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Related Compounds

Tuberatolide A
CID 50993673
Yezoquinolide
CID 51003543
[(Z,1S)-3-methyl-1-[(2S,3R)-4-methylidene-2-[(E)-2-methyl-3-oxoprop-1-enyl]-5-oxooxolan-3-yl]-4-oxopent-2-enyl] (Z)-2-methylbut-2-enoate
CID 137661512
16-Oxosarcoglaucol Acetate
CID 11384096
(3E,5S)-3-[(E)-4-methyl-7-(5-oxo-2H-furan-3-yl)hept-4-enylidene]-5-(2-methylprop-1-enyl)tetrahydrofuran-2-one
CID 44179724
Acetoxyanthecotulide
CID 11522381
Manshurolide
CID 14527198
(3E,5S)-5-(2-methylprop-1-enyl)-3-(4-oxopentylidene)tetrahydrofuran-2-one
CID 44179793
Crassocolide P
CID 46930683
5,9-Dimethyl-12-oxabicyclo[9.2.1]tetradeca-1(14),4,8-trien-13-one
CID 126219
Berkedienolactone
CID 57379199
(3E)-3-[(4E,8E)-4,8-dimethyl-11-(5-oxo-2H-furan-3-yl)undeca-4,8-dienylidene]-5-(2-methylprop-1-enyl)oxolan-2-one
CID 10023812

Frequently Asked Questions

What is the IUPAC name of [(1R,3E,7E,11Z)-4,8-dimethyl-11-[(5S)-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]-1-(5-oxo-2H-furan-3-yl)undeca-3,7-dienyl] acetate?
The IUPAC name of [(1R,3E,7E,11Z)-4,8-dimethyl-11-[(5S)-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]-1-(5-oxo-2H-furan-3-yl)undeca-3,7-dienyl] acetate (CID 163032058) is [(1R,3E,7E,11Z)-4,8-dimethyl-11-[(5S)-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]-1-(5-oxo-2H-furan-3-yl)undeca-3,7-dienyl] acetate.
What is the SMILES notation for [(1R,3E,7E,11Z)-4,8-dimethyl-11-[(5S)-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]-1-(5-oxo-2H-furan-3-yl)undeca-3,7-dienyl] acetate?
The canonical SMILES for [(1R,3E,7E,11Z)-4,8-dimethyl-11-[(5S)-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]-1-(5-oxo-2H-furan-3-yl)undeca-3,7-dienyl] acetate is CC(=O)O[C@H](C/C=C(\C)CC/C=C(\C)CC/C=C1/C[C@@H](C=C(C)C)OC1=O)C1=CC(=O)OC1.
What is the InChIKey of [(1R,3E,7E,11Z)-4,8-dimethyl-11-[(5S)-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]-1-(5-oxo-2H-furan-3-yl)undeca-3,7-dienyl] acetate?
The InChIKey is GQLPZEDSWZUFKJ-KAOAGCLDSA-N. The full InChI is InChI=1S/C27H36O6/c1-18(2)14-24-15-22(27(30)33-24)11-7-10-19(3)8-6-9-20(4)12-13-25(32-21(5)28)23-16-26(29)31-17-23/h8,11-12,14,16,24-25H,6-7,9-10,13,15,17H2,1-5H3/b19-8+,20-12+,22-11-/t24-,25-/m1/s1.
What are the key properties of [(1R,3E,7E,11Z)-4,8-dimethyl-11-[(5S)-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]-1-(5-oxo-2H-furan-3-yl)undeca-3,7-dienyl] acetate?
[(1R,3E,7E,11Z)-4,8-dimethyl-11-[(5S)-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]-1-(5-oxo-2H-furan-3-yl)undeca-3,7-dienyl] 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 [(1R,3E,7E,11Z)-4,8-dimethyl-11-[(5S)-5-(2-methylprop-1-enyl)-2-oxooxolan-3-ylidene]-1-(5-oxo-2H-furan-3-yl)undeca-3,7-dienyl] acetate is sourced from PubChem (CID 163032058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).