(3Z,5R)-3-[(4E,8E,10E)-4,8-dimethyl-11-(5-oxo-2H-furan-3-yl)undeca-4,8,10-trienylidene]-5-(2-methylprop-1-enyl)oxolan-2-one

C25H32O4 — CID 162917911

IUPAC(3Z,5R)-3-[(4E,8E,10E)-4,8-dimethyl-11-(5-oxo-2H-furan-3-yl)undeca-4,8,10-trienylidene]-5-(2-methylprop-1-enyl)oxolan-2-one
SMILESCC(C)=C[C@H]1C/C(=C/CC/C(C)=C/CC/C(C)=C/C=C/C2=CC(=O)OC2)C(=O)O1
InChIInChI=1S/C25H32O4/c1-18(2)14-23-16-22(25(27)29-23)13-7-11-20(4)9-5-8-19(3)10-6-12-21-15-24(26)28-17-21/h6,9-10,12-15,23H,5,7-8,11,16-17H2,1-4H3/b12-6+,19-10+,20-9+,22-13-/t23-/m0/s1
InChIKeyCOKIPKAOLSMHOF-PZYODIIOSA-N
MW396.53 g/mol
LogP5.69
Rot. Bonds9

About (3Z,5R)-3-[(4E,8E,10E)-4,8-dimethyl-11-(5-oxo-2H-furan-3-yl)undeca-4,8,10-trienylidene]-5-(2-methylprop-1-enyl)oxolan-2-one

(3Z,5R)-3-[(4E,8E,10E)-4,8-dimethyl-11-(5-oxo-2H-furan-3-yl)undeca-4,8,10-trienylidene]-5-(2-methylprop-1-enyl)oxolan-2-one (PubChem CID 162917911) has the molecular formula C25H32O4 and a molecular weight of 396.53 g/mol. Its IUPAC name is (3Z,5R)-3-[(4E,8E,10E)-4,8-dimethyl-11-(5-oxo-2H-furan-3-yl)undeca-4,8,10-trienylidene]-5-(2-methylprop-1-enyl)oxolan-2-one.

Molecular Properties

Compound Name(3Z,5R)-3-[(4E,8E,10E)-4,8-dimethyl-11-(5-oxo-2H-furan-3-yl)undeca-4,8,10-trienylidene]-5-(2-methylprop-1-enyl)oxolan-2-one
PubChem CID162917911
Molecular FormulaC25H32O4
Molecular Weight396.53 g/mol
Exact Mass396.23
IUPAC Name(3Z,5R)-3-[(4E,8E,10E)-4,8-dimethyl-11-(5-oxo-2H-furan-3-yl)undeca-4,8,10-trienylidene]-5-(2-methylprop-1-enyl)oxolan-2-one
SMILESCC(C)=C[C@H]1C/C(=C/CC/C(C)=C/CC/C(C)=C/C=C/C2=CC(=O)OC2)C(=O)O1
InChIInChI=1S/C25H32O4/c1-18(2)14-23-16-22(25(27)29-23)13-7-11-20(4)9-5-8-19(3)10-6-12-21-15-24(26)28-17-21/h6,9-10,12-15,23H,5,7-8,11,16-17H2,1-4H3/b12-6+,19-10+,20-9+,22-13-/t23-/m0/s1
InChIKeyCOKIPKAOLSMHOF-PZYODIIOSA-N
XLogP5.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.53
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3Z,5R)-3-[(4E,8E,10E)-4,8-dimethyl-11-(5-oxo-2H-furan-3-yl)undeca-4,8,10-trienylidene]-5-(2-methylprop-1-enyl)oxolan-2-one with MolForge

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Related Compounds

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Yezoquinolide
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CID 44179724
Manshurolide
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(3E,5S)-5-(2-methylprop-1-enyl)-3-(4-oxopentylidene)tetrahydrofuran-2-one
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Clavulolactone I
CID 5283229
5,9-Dimethyl-12-oxabicyclo[9.2.1]tetradeca-1(14),4,8-trien-13-one
CID 126219
Berkedienolactone
CID 57379199
Angeloylsenkyunolide F
CID 131752734
(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
Luffarin R
CID 10454470
(3E,5S)-5-methyl-3-tetradecylideneoxolan-2-one
CID 142746549

Frequently Asked Questions

What is the IUPAC name of (3Z,5R)-3-[(4E,8E,10E)-4,8-dimethyl-11-(5-oxo-2H-furan-3-yl)undeca-4,8,10-trienylidene]-5-(2-methylprop-1-enyl)oxolan-2-one?
The IUPAC name of (3Z,5R)-3-[(4E,8E,10E)-4,8-dimethyl-11-(5-oxo-2H-furan-3-yl)undeca-4,8,10-trienylidene]-5-(2-methylprop-1-enyl)oxolan-2-one (CID 162917911) is (3Z,5R)-3-[(4E,8E,10E)-4,8-dimethyl-11-(5-oxo-2H-furan-3-yl)undeca-4,8,10-trienylidene]-5-(2-methylprop-1-enyl)oxolan-2-one.
What is the SMILES notation for (3Z,5R)-3-[(4E,8E,10E)-4,8-dimethyl-11-(5-oxo-2H-furan-3-yl)undeca-4,8,10-trienylidene]-5-(2-methylprop-1-enyl)oxolan-2-one?
The canonical SMILES for (3Z,5R)-3-[(4E,8E,10E)-4,8-dimethyl-11-(5-oxo-2H-furan-3-yl)undeca-4,8,10-trienylidene]-5-(2-methylprop-1-enyl)oxolan-2-one is CC(C)=C[C@H]1C/C(=C/CC/C(C)=C/CC/C(C)=C/C=C/C2=CC(=O)OC2)C(=O)O1.
What is the InChIKey of (3Z,5R)-3-[(4E,8E,10E)-4,8-dimethyl-11-(5-oxo-2H-furan-3-yl)undeca-4,8,10-trienylidene]-5-(2-methylprop-1-enyl)oxolan-2-one?
The InChIKey is COKIPKAOLSMHOF-PZYODIIOSA-N. The full InChI is InChI=1S/C25H32O4/c1-18(2)14-23-16-22(25(27)29-23)13-7-11-20(4)9-5-8-19(3)10-6-12-21-15-24(26)28-17-21/h6,9-10,12-15,23H,5,7-8,11,16-17H2,1-4H3/b12-6+,19-10+,20-9+,22-13-/t23-/m0/s1.
What are the key properties of (3Z,5R)-3-[(4E,8E,10E)-4,8-dimethyl-11-(5-oxo-2H-furan-3-yl)undeca-4,8,10-trienylidene]-5-(2-methylprop-1-enyl)oxolan-2-one?
(3Z,5R)-3-[(4E,8E,10E)-4,8-dimethyl-11-(5-oxo-2H-furan-3-yl)undeca-4,8,10-trienylidene]-5-(2-methylprop-1-enyl)oxolan-2-one has a molecular weight of 396.53 g/mol, XLogP of 5.69, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5R)-3-[(4E,8E,10E)-4,8-dimethyl-11-(5-oxo-2H-furan-3-yl)undeca-4,8,10-trienylidene]-5-(2-methylprop-1-enyl)oxolan-2-one is sourced from PubChem (CID 162917911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).