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

C25H34O5 — CID 10454470

IUPAC(3Z)-3-[(4E,8E,11R)-11-hydroxy-4,8-dimethyl-11-(5-oxo-2H-furan-3-yl)undeca-4,8-dienylidene]-5-(2-methylprop-1-enyl)oxolan-2-one
SMILESCC(C)=CC1C/C(=C/CC/C(C)=C/CC/C(C)=C/C[C@@H](O)C2=CC(=O)OC2)C(=O)O1
InChIInChI=1S/C25H34O5/c1-17(2)13-22-14-20(25(28)30-22)10-6-9-18(3)7-5-8-19(4)11-12-23(26)21-15-24(27)29-16-21/h7,10-11,13,15,22-23,26H,5-6,8-9,12,14,16H2,1-4H3/b18-7+,19-11+,20-10-/t22?,23-/m1/s1
InChIKeyVKOBTBGPXFPMMX-YNYZZKJUSA-N
MW414.54 g/mol
LogP4.88
Rot. Bonds10

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

(3Z)-3-[(4E,8E,11R)-11-hydroxy-4,8-dimethyl-11-(5-oxo-2H-furan-3-yl)undeca-4,8-dienylidene]-5-(2-methylprop-1-enyl)oxolan-2-one (PubChem CID 10454470) has the molecular formula C25H34O5 and a molecular weight of 414.54 g/mol. Its IUPAC name is (3Z)-3-[(4E,8E,11R)-11-hydroxy-4,8-dimethyl-11-(5-oxo-2H-furan-3-yl)undeca-4,8-dienylidene]-5-(2-methylprop-1-enyl)oxolan-2-one.

Molecular Properties

Compound Name(3Z)-3-[(4E,8E,11R)-11-hydroxy-4,8-dimethyl-11-(5-oxo-2H-furan-3-yl)undeca-4,8-dienylidene]-5-(2-methylprop-1-enyl)oxolan-2-one
PubChem CID10454470
Molecular FormulaC25H34O5
Molecular Weight414.54 g/mol
Exact Mass414.24
IUPAC Name(3Z)-3-[(4E,8E,11R)-11-hydroxy-4,8-dimethyl-11-(5-oxo-2H-furan-3-yl)undeca-4,8-dienylidene]-5-(2-methylprop-1-enyl)oxolan-2-one
SMILESCC(C)=CC1C/C(=C/CC/C(C)=C/CC/C(C)=C/C[C@@H](O)C2=CC(=O)OC2)C(=O)O1
InChIInChI=1S/C25H34O5/c1-17(2)13-22-14-20(25(28)30-22)10-6-9-18(3)7-5-8-19(4)11-12-23(26)21-15-24(27)29-16-21/h7,10-11,13,15,22-23,26H,5-6,8-9,12,14,16H2,1-4H3/b18-7+,19-11+,20-10-/t22?,23-/m1/s1
InChIKeyVKOBTBGPXFPMMX-YNYZZKJUSA-N
XLogP4.88
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(4E,8E,11R)-11-hydroxy-4,8-dimethyl-11-(5-oxo-2H-furan-3-yl)undeca-4,8-dienylidene]-5-(2-methylprop-1-enyl)oxolan-2-one?
The IUPAC name of (3Z)-3-[(4E,8E,11R)-11-hydroxy-4,8-dimethyl-11-(5-oxo-2H-furan-3-yl)undeca-4,8-dienylidene]-5-(2-methylprop-1-enyl)oxolan-2-one (CID 10454470) is (3Z)-3-[(4E,8E,11R)-11-hydroxy-4,8-dimethyl-11-(5-oxo-2H-furan-3-yl)undeca-4,8-dienylidene]-5-(2-methylprop-1-enyl)oxolan-2-one.
What is the SMILES notation for (3Z)-3-[(4E,8E,11R)-11-hydroxy-4,8-dimethyl-11-(5-oxo-2H-furan-3-yl)undeca-4,8-dienylidene]-5-(2-methylprop-1-enyl)oxolan-2-one?
The canonical SMILES for (3Z)-3-[(4E,8E,11R)-11-hydroxy-4,8-dimethyl-11-(5-oxo-2H-furan-3-yl)undeca-4,8-dienylidene]-5-(2-methylprop-1-enyl)oxolan-2-one is CC(C)=CC1C/C(=C/CC/C(C)=C/CC/C(C)=C/C[C@@H](O)C2=CC(=O)OC2)C(=O)O1.
What is the InChIKey of (3Z)-3-[(4E,8E,11R)-11-hydroxy-4,8-dimethyl-11-(5-oxo-2H-furan-3-yl)undeca-4,8-dienylidene]-5-(2-methylprop-1-enyl)oxolan-2-one?
The InChIKey is VKOBTBGPXFPMMX-YNYZZKJUSA-N. The full InChI is InChI=1S/C25H34O5/c1-17(2)13-22-14-20(25(28)30-22)10-6-9-18(3)7-5-8-19(4)11-12-23(26)21-15-24(27)29-16-21/h7,10-11,13,15,22-23,26H,5-6,8-9,12,14,16H2,1-4H3/b18-7+,19-11+,20-10-/t22?,23-/m1/s1.
What are the key properties of (3Z)-3-[(4E,8E,11R)-11-hydroxy-4,8-dimethyl-11-(5-oxo-2H-furan-3-yl)undeca-4,8-dienylidene]-5-(2-methylprop-1-enyl)oxolan-2-one?
(3Z)-3-[(4E,8E,11R)-11-hydroxy-4,8-dimethyl-11-(5-oxo-2H-furan-3-yl)undeca-4,8-dienylidene]-5-(2-methylprop-1-enyl)oxolan-2-one has a molecular weight of 414.54 g/mol, XLogP of 4.88, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(4E,8E,11R)-11-hydroxy-4,8-dimethyl-11-(5-oxo-2H-furan-3-yl)undeca-4,8-dienylidene]-5-(2-methylprop-1-enyl)oxolan-2-one is sourced from PubChem (CID 10454470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).