(5Z)-5-[(2R,5E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-5,10-dienylidene]-4-hydroxy-3-methylfuran-2-one

C25H34O4 — CID 162949938

IUPAC(5Z)-5-[(2R,5E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-5,10-dienylidene]-4-hydroxy-3-methylfuran-2-one
SMILESCC(=CCCc1ccoc1)CCC/C(C)=C/CC[C@@H](C)/C=C1\OC(=O)C(C)=C1O
InChIInChI=1S/C25H34O4/c1-18(8-5-9-19(2)11-7-13-22-14-15-28-17-22)10-6-12-20(3)16-23-24(26)21(4)25(27)29-23/h10-11,14-17,20,26H,5-9,12-13H2,1-4H3/b18-10+,19-11?,23-16-/t20-/m1/s1
InChIKeyUEPPLVMRPUYBQT-LBCKJUNKSA-N
MW398.54 g/mol
LogP6.96
Rot. Bonds11

About (5Z)-5-[(2R,5E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-5,10-dienylidene]-4-hydroxy-3-methylfuran-2-one

(5Z)-5-[(2R,5E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-5,10-dienylidene]-4-hydroxy-3-methylfuran-2-one (PubChem CID 162949938) has the molecular formula C25H34O4 and a molecular weight of 398.54 g/mol. Its IUPAC name is (5Z)-5-[(2R,5E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-5,10-dienylidene]-4-hydroxy-3-methylfuran-2-one.

Molecular Properties

Compound Name(5Z)-5-[(2R,5E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-5,10-dienylidene]-4-hydroxy-3-methylfuran-2-one
PubChem CID162949938
Molecular FormulaC25H34O4
Molecular Weight398.54 g/mol
Exact Mass398.25
IUPAC Name(5Z)-5-[(2R,5E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-5,10-dienylidene]-4-hydroxy-3-methylfuran-2-one
SMILESCC(=CCCc1ccoc1)CCC/C(C)=C/CC[C@@H](C)/C=C1\OC(=O)C(C)=C1O
InChIInChI=1S/C25H34O4/c1-18(8-5-9-19(2)11-7-13-22-14-15-28-17-22)10-6-12-20(3)16-23-24(26)21(4)25(27)29-23/h10-11,14-17,20,26H,5-9,12-13H2,1-4H3/b18-10+,19-11?,23-16-/t20-/m1/s1
InChIKeyUEPPLVMRPUYBQT-LBCKJUNKSA-N
XLogP6.96
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.54
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(2R,5E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-5,10-dienylidene]-4-hydroxy-3-methylfuran-2-one?
The IUPAC name of (5Z)-5-[(2R,5E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-5,10-dienylidene]-4-hydroxy-3-methylfuran-2-one (CID 162949938) is (5Z)-5-[(2R,5E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-5,10-dienylidene]-4-hydroxy-3-methylfuran-2-one.
What is the SMILES notation for (5Z)-5-[(2R,5E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-5,10-dienylidene]-4-hydroxy-3-methylfuran-2-one?
The canonical SMILES for (5Z)-5-[(2R,5E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-5,10-dienylidene]-4-hydroxy-3-methylfuran-2-one is CC(=CCCc1ccoc1)CCC/C(C)=C/CC[C@@H](C)/C=C1\OC(=O)C(C)=C1O.
What is the InChIKey of (5Z)-5-[(2R,5E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-5,10-dienylidene]-4-hydroxy-3-methylfuran-2-one?
The InChIKey is UEPPLVMRPUYBQT-LBCKJUNKSA-N. The full InChI is InChI=1S/C25H34O4/c1-18(8-5-9-19(2)11-7-13-22-14-15-28-17-22)10-6-12-20(3)16-23-24(26)21(4)25(27)29-23/h10-11,14-17,20,26H,5-9,12-13H2,1-4H3/b18-10+,19-11?,23-16-/t20-/m1/s1.
What are the key properties of (5Z)-5-[(2R,5E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-5,10-dienylidene]-4-hydroxy-3-methylfuran-2-one?
(5Z)-5-[(2R,5E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-5,10-dienylidene]-4-hydroxy-3-methylfuran-2-one has a molecular weight of 398.54 g/mol, XLogP of 6.96, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(2R,5E)-13-(furan-3-yl)-2,6,10-trimethyltrideca-5,10-dienylidene]-4-hydroxy-3-methylfuran-2-one is sourced from PubChem (CID 162949938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).