5-[(2R,6E,10E)-13-(2-ethoxy-5-oxo-2H-furan-4-yl)-2,6,10-trimethyltrideca-6,10-dienyl]-5-hydroxy-3-methylfuran-2-one

C27H40O6 — CID 163114096

IUPAC5-[(2R,6E,10E)-13-(2-ethoxy-5-oxo-2H-furan-4-yl)-2,6,10-trimethyltrideca-6,10-dienyl]-5-hydroxy-3-methylfuran-2-one
SMILESCCOC1C=C(CC/C=C(\C)CC/C=C(\C)CCC[C@@H](C)CC2(O)C=C(C)C(=O)O2)C(=O)O1
InChIInChI=1S/C27H40O6/c1-6-31-24-16-23(26(29)32-24)15-9-13-20(3)11-7-10-19(2)12-8-14-21(4)17-27(30)18-22(5)25(28)33-27/h10,13,16,18,21,24,30H,6-9,11-12,14-15,17H2,1-5H3/b19-10+,20-13+/t21-,24?,27?/m1/s1
InChIKeyUQLCWERMEVCKMC-KQQVDJEESA-N
MW460.61 g/mol
LogP5.67
Rot. Bonds14

About 5-[(2R,6E,10E)-13-(2-ethoxy-5-oxo-2H-furan-4-yl)-2,6,10-trimethyltrideca-6,10-dienyl]-5-hydroxy-3-methylfuran-2-one

5-[(2R,6E,10E)-13-(2-ethoxy-5-oxo-2H-furan-4-yl)-2,6,10-trimethyltrideca-6,10-dienyl]-5-hydroxy-3-methylfuran-2-one (PubChem CID 163114096) has the molecular formula C27H40O6 and a molecular weight of 460.61 g/mol. Its IUPAC name is 5-[(2R,6E,10E)-13-(2-ethoxy-5-oxo-2H-furan-4-yl)-2,6,10-trimethyltrideca-6,10-dienyl]-5-hydroxy-3-methylfuran-2-one.

Molecular Properties

Compound Name5-[(2R,6E,10E)-13-(2-ethoxy-5-oxo-2H-furan-4-yl)-2,6,10-trimethyltrideca-6,10-dienyl]-5-hydroxy-3-methylfuran-2-one
PubChem CID163114096
Molecular FormulaC27H40O6
Molecular Weight460.61 g/mol
Exact Mass460.28
IUPAC Name5-[(2R,6E,10E)-13-(2-ethoxy-5-oxo-2H-furan-4-yl)-2,6,10-trimethyltrideca-6,10-dienyl]-5-hydroxy-3-methylfuran-2-one
SMILESCCOC1C=C(CC/C=C(\C)CC/C=C(\C)CCC[C@@H](C)CC2(O)C=C(C)C(=O)O2)C(=O)O1
InChIInChI=1S/C27H40O6/c1-6-31-24-16-23(26(29)32-24)15-9-13-20(3)11-7-10-19(2)12-8-14-21(4)17-27(30)18-22(5)25(28)33-27/h10,13,16,18,21,24,30H,6-9,11-12,14-15,17H2,1-5H3/b19-10+,20-13+/t21-,24?,27?/m1/s1
InChIKeyUQLCWERMEVCKMC-KQQVDJEESA-N
XLogP5.67
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.61
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 5-[(2R,6E,10E)-13-(2-ethoxy-5-oxo-2H-furan-4-yl)-2,6,10-trimethyltrideca-6,10-dienyl]-5-hydroxy-3-methylfuran-2-one?
The IUPAC name of 5-[(2R,6E,10E)-13-(2-ethoxy-5-oxo-2H-furan-4-yl)-2,6,10-trimethyltrideca-6,10-dienyl]-5-hydroxy-3-methylfuran-2-one (CID 163114096) is 5-[(2R,6E,10E)-13-(2-ethoxy-5-oxo-2H-furan-4-yl)-2,6,10-trimethyltrideca-6,10-dienyl]-5-hydroxy-3-methylfuran-2-one.
What is the SMILES notation for 5-[(2R,6E,10E)-13-(2-ethoxy-5-oxo-2H-furan-4-yl)-2,6,10-trimethyltrideca-6,10-dienyl]-5-hydroxy-3-methylfuran-2-one?
The canonical SMILES for 5-[(2R,6E,10E)-13-(2-ethoxy-5-oxo-2H-furan-4-yl)-2,6,10-trimethyltrideca-6,10-dienyl]-5-hydroxy-3-methylfuran-2-one is CCOC1C=C(CC/C=C(\C)CC/C=C(\C)CCC[C@@H](C)CC2(O)C=C(C)C(=O)O2)C(=O)O1.
What is the InChIKey of 5-[(2R,6E,10E)-13-(2-ethoxy-5-oxo-2H-furan-4-yl)-2,6,10-trimethyltrideca-6,10-dienyl]-5-hydroxy-3-methylfuran-2-one?
The InChIKey is UQLCWERMEVCKMC-KQQVDJEESA-N. The full InChI is InChI=1S/C27H40O6/c1-6-31-24-16-23(26(29)32-24)15-9-13-20(3)11-7-10-19(2)12-8-14-21(4)17-27(30)18-22(5)25(28)33-27/h10,13,16,18,21,24,30H,6-9,11-12,14-15,17H2,1-5H3/b19-10+,20-13+/t21-,24?,27?/m1/s1.
What are the key properties of 5-[(2R,6E,10E)-13-(2-ethoxy-5-oxo-2H-furan-4-yl)-2,6,10-trimethyltrideca-6,10-dienyl]-5-hydroxy-3-methylfuran-2-one?
5-[(2R,6E,10E)-13-(2-ethoxy-5-oxo-2H-furan-4-yl)-2,6,10-trimethyltrideca-6,10-dienyl]-5-hydroxy-3-methylfuran-2-one has a molecular weight of 460.61 g/mol, XLogP of 5.67, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,6E,10E)-13-(2-ethoxy-5-oxo-2H-furan-4-yl)-2,6,10-trimethyltrideca-6,10-dienyl]-5-hydroxy-3-methylfuran-2-one is sourced from PubChem (CID 163114096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).