[(1R,4E,6S,8E)-6-acetyloxy-11-(furan-3-yl)-4,8-dimethyl-1-[(2S)-2-methyl-5-oxooxolan-2-yl]undeca-4,8-dienyl] acetate

C26H36O7 — CID 54669793

IUPAC[(1R,4E,6S,8E)-6-acetyloxy-11-(furan-3-yl)-4,8-dimethyl-1-[(2S)-2-methyl-5-oxooxolan-2-yl]undeca-4,8-dienyl] acetate
SMILESCC(=O)O[C@H](/C=C(\C)CC[C@@H](OC(C)=O)[C@]1(C)CCC(=O)O1)C/C(C)=C/CCc1ccoc1
InChIInChI=1S/C26H36O7/c1-18(7-6-8-22-12-14-30-17-22)15-23(31-20(3)27)16-19(2)9-10-24(32-21(4)28)26(5)13-11-25(29)33-26/h7,12,14,16-17,23-24H,6,8-11,13,15H2,1-5H3/b18-7+,19-16+/t23-,24+,26-/m0/s1
InChIKeyFKFCRXIWISWTQT-NEQWESOKSA-N
MW460.57 g/mol
LogP5.23
Rot. Bonds12

About [(1R,4E,6S,8E)-6-acetyloxy-11-(furan-3-yl)-4,8-dimethyl-1-[(2S)-2-methyl-5-oxooxolan-2-yl]undeca-4,8-dienyl] acetate

[(1R,4E,6S,8E)-6-acetyloxy-11-(furan-3-yl)-4,8-dimethyl-1-[(2S)-2-methyl-5-oxooxolan-2-yl]undeca-4,8-dienyl] acetate (PubChem CID 54669793) has the molecular formula C26H36O7 and a molecular weight of 460.57 g/mol. Its IUPAC name is [(1R,4E,6S,8E)-6-acetyloxy-11-(furan-3-yl)-4,8-dimethyl-1-[(2S)-2-methyl-5-oxooxolan-2-yl]undeca-4,8-dienyl] acetate.

Molecular Properties

Compound Name[(1R,4E,6S,8E)-6-acetyloxy-11-(furan-3-yl)-4,8-dimethyl-1-[(2S)-2-methyl-5-oxooxolan-2-yl]undeca-4,8-dienyl] acetate
PubChem CID54669793
Molecular FormulaC26H36O7
Molecular Weight460.57 g/mol
Exact Mass460.25
IUPAC Name[(1R,4E,6S,8E)-6-acetyloxy-11-(furan-3-yl)-4,8-dimethyl-1-[(2S)-2-methyl-5-oxooxolan-2-yl]undeca-4,8-dienyl] acetate
SMILESCC(=O)O[C@H](/C=C(\C)CC[C@@H](OC(C)=O)[C@]1(C)CCC(=O)O1)C/C(C)=C/CCc1ccoc1
InChIInChI=1S/C26H36O7/c1-18(7-6-8-22-12-14-30-17-22)15-23(31-20(3)27)16-19(2)9-10-24(32-21(4)28)26(5)13-11-25(29)33-26/h7,12,14,16-17,23-24H,6,8-11,13,15H2,1-5H3/b18-7+,19-16+/t23-,24+,26-/m0/s1
InChIKeyFKFCRXIWISWTQT-NEQWESOKSA-N
XLogP5.23
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.57
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1R,4E,6S,8E)-6-acetyloxy-11-(furan-3-yl)-4,8-dimethyl-1-[(2S)-2-methyl-5-oxooxolan-2-yl]undeca-4,8-dienyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,4E,6S,8E)-6-acetyloxy-11-(furan-3-yl)-4,8-dimethyl-1-[(2S)-2-methyl-5-oxooxolan-2-yl]undeca-4,8-dienyl] acetate?
The IUPAC name of [(1R,4E,6S,8E)-6-acetyloxy-11-(furan-3-yl)-4,8-dimethyl-1-[(2S)-2-methyl-5-oxooxolan-2-yl]undeca-4,8-dienyl] acetate (CID 54669793) is [(1R,4E,6S,8E)-6-acetyloxy-11-(furan-3-yl)-4,8-dimethyl-1-[(2S)-2-methyl-5-oxooxolan-2-yl]undeca-4,8-dienyl] acetate.
What is the SMILES notation for [(1R,4E,6S,8E)-6-acetyloxy-11-(furan-3-yl)-4,8-dimethyl-1-[(2S)-2-methyl-5-oxooxolan-2-yl]undeca-4,8-dienyl] acetate?
The canonical SMILES for [(1R,4E,6S,8E)-6-acetyloxy-11-(furan-3-yl)-4,8-dimethyl-1-[(2S)-2-methyl-5-oxooxolan-2-yl]undeca-4,8-dienyl] acetate is CC(=O)O[C@H](/C=C(\C)CC[C@@H](OC(C)=O)[C@]1(C)CCC(=O)O1)C/C(C)=C/CCc1ccoc1.
What is the InChIKey of [(1R,4E,6S,8E)-6-acetyloxy-11-(furan-3-yl)-4,8-dimethyl-1-[(2S)-2-methyl-5-oxooxolan-2-yl]undeca-4,8-dienyl] acetate?
The InChIKey is FKFCRXIWISWTQT-NEQWESOKSA-N. The full InChI is InChI=1S/C26H36O7/c1-18(7-6-8-22-12-14-30-17-22)15-23(31-20(3)27)16-19(2)9-10-24(32-21(4)28)26(5)13-11-25(29)33-26/h7,12,14,16-17,23-24H,6,8-11,13,15H2,1-5H3/b18-7+,19-16+/t23-,24+,26-/m0/s1.
What are the key properties of [(1R,4E,6S,8E)-6-acetyloxy-11-(furan-3-yl)-4,8-dimethyl-1-[(2S)-2-methyl-5-oxooxolan-2-yl]undeca-4,8-dienyl] acetate?
[(1R,4E,6S,8E)-6-acetyloxy-11-(furan-3-yl)-4,8-dimethyl-1-[(2S)-2-methyl-5-oxooxolan-2-yl]undeca-4,8-dienyl] acetate has a molecular weight of 460.57 g/mol, XLogP of 5.23, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4E,6S,8E)-6-acetyloxy-11-(furan-3-yl)-4,8-dimethyl-1-[(2S)-2-methyl-5-oxooxolan-2-yl]undeca-4,8-dienyl] acetate is sourced from PubChem (CID 54669793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).