[(3E,6S,7E,11R)-1-(furan-3-yl)-11-hydroxy-4,8-dimethyl-11-[(2S)-2-methyl-5-oxooxolan-2-yl]undeca-3,7-dien-6-yl] acetate

C24H34O6 — CID 54669795

IUPAC[(3E,6S,7E,11R)-1-(furan-3-yl)-11-hydroxy-4,8-dimethyl-11-[(2S)-2-methyl-5-oxooxolan-2-yl]undeca-3,7-dien-6-yl] acetate
SMILESCC(=O)O[C@H](/C=C(\C)CC[C@@H](O)[C@]1(C)CCC(=O)O1)C/C(C)=C/CCc1ccoc1
InChIInChI=1S/C24H34O6/c1-17(6-5-7-20-11-13-28-16-20)14-21(29-19(3)25)15-18(2)8-9-22(26)24(4)12-10-23(27)30-24/h6,11,13,15-16,21-22,26H,5,7-10,12,14H2,1-4H3/b17-6+,18-15+/t21-,22+,24-/m0/s1
InChIKeyRGTRQKDHOCMNQZ-PRBWFTGVSA-N
MW418.53 g/mol
LogP4.66
Rot. Bonds11

About [(3E,6S,7E,11R)-1-(furan-3-yl)-11-hydroxy-4,8-dimethyl-11-[(2S)-2-methyl-5-oxooxolan-2-yl]undeca-3,7-dien-6-yl] acetate

[(3E,6S,7E,11R)-1-(furan-3-yl)-11-hydroxy-4,8-dimethyl-11-[(2S)-2-methyl-5-oxooxolan-2-yl]undeca-3,7-dien-6-yl] acetate (PubChem CID 54669795) has the molecular formula C24H34O6 and a molecular weight of 418.53 g/mol. Its IUPAC name is [(3E,6S,7E,11R)-1-(furan-3-yl)-11-hydroxy-4,8-dimethyl-11-[(2S)-2-methyl-5-oxooxolan-2-yl]undeca-3,7-dien-6-yl] acetate.

Molecular Properties

Compound Name[(3E,6S,7E,11R)-1-(furan-3-yl)-11-hydroxy-4,8-dimethyl-11-[(2S)-2-methyl-5-oxooxolan-2-yl]undeca-3,7-dien-6-yl] acetate
PubChem CID54669795
Molecular FormulaC24H34O6
Molecular Weight418.53 g/mol
Exact Mass418.24
IUPAC Name[(3E,6S,7E,11R)-1-(furan-3-yl)-11-hydroxy-4,8-dimethyl-11-[(2S)-2-methyl-5-oxooxolan-2-yl]undeca-3,7-dien-6-yl] acetate
SMILESCC(=O)O[C@H](/C=C(\C)CC[C@@H](O)[C@]1(C)CCC(=O)O1)C/C(C)=C/CCc1ccoc1
InChIInChI=1S/C24H34O6/c1-17(6-5-7-20-11-13-28-16-20)14-21(29-19(3)25)15-18(2)8-9-22(26)24(4)12-10-23(27)30-24/h6,11,13,15-16,21-22,26H,5,7-10,12,14H2,1-4H3/b17-6+,18-15+/t21-,22+,24-/m0/s1
InChIKeyRGTRQKDHOCMNQZ-PRBWFTGVSA-N
XLogP4.66
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3E,6S,7E,11R)-1-(furan-3-yl)-11-hydroxy-4,8-dimethyl-11-[(2S)-2-methyl-5-oxooxolan-2-yl]undeca-3,7-dien-6-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3E,6S,7E,11R)-1-(furan-3-yl)-11-hydroxy-4,8-dimethyl-11-[(2S)-2-methyl-5-oxooxolan-2-yl]undeca-3,7-dien-6-yl] acetate?
The IUPAC name of [(3E,6S,7E,11R)-1-(furan-3-yl)-11-hydroxy-4,8-dimethyl-11-[(2S)-2-methyl-5-oxooxolan-2-yl]undeca-3,7-dien-6-yl] acetate (CID 54669795) is [(3E,6S,7E,11R)-1-(furan-3-yl)-11-hydroxy-4,8-dimethyl-11-[(2S)-2-methyl-5-oxooxolan-2-yl]undeca-3,7-dien-6-yl] acetate.
What is the SMILES notation for [(3E,6S,7E,11R)-1-(furan-3-yl)-11-hydroxy-4,8-dimethyl-11-[(2S)-2-methyl-5-oxooxolan-2-yl]undeca-3,7-dien-6-yl] acetate?
The canonical SMILES for [(3E,6S,7E,11R)-1-(furan-3-yl)-11-hydroxy-4,8-dimethyl-11-[(2S)-2-methyl-5-oxooxolan-2-yl]undeca-3,7-dien-6-yl] acetate is CC(=O)O[C@H](/C=C(\C)CC[C@@H](O)[C@]1(C)CCC(=O)O1)C/C(C)=C/CCc1ccoc1.
What is the InChIKey of [(3E,6S,7E,11R)-1-(furan-3-yl)-11-hydroxy-4,8-dimethyl-11-[(2S)-2-methyl-5-oxooxolan-2-yl]undeca-3,7-dien-6-yl] acetate?
The InChIKey is RGTRQKDHOCMNQZ-PRBWFTGVSA-N. The full InChI is InChI=1S/C24H34O6/c1-17(6-5-7-20-11-13-28-16-20)14-21(29-19(3)25)15-18(2)8-9-22(26)24(4)12-10-23(27)30-24/h6,11,13,15-16,21-22,26H,5,7-10,12,14H2,1-4H3/b17-6+,18-15+/t21-,22+,24-/m0/s1.
What are the key properties of [(3E,6S,7E,11R)-1-(furan-3-yl)-11-hydroxy-4,8-dimethyl-11-[(2S)-2-methyl-5-oxooxolan-2-yl]undeca-3,7-dien-6-yl] acetate?
[(3E,6S,7E,11R)-1-(furan-3-yl)-11-hydroxy-4,8-dimethyl-11-[(2S)-2-methyl-5-oxooxolan-2-yl]undeca-3,7-dien-6-yl] acetate has a molecular weight of 418.53 g/mol, XLogP of 4.66, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E,6S,7E,11R)-1-(furan-3-yl)-11-hydroxy-4,8-dimethyl-11-[(2S)-2-methyl-5-oxooxolan-2-yl]undeca-3,7-dien-6-yl] acetate is sourced from PubChem (CID 54669795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).