[(Z,1S,4S)-1-hydroxy-1-[(2S)-5-oxo-2H-furan-2-yl]oct-2-en-4-yl] acetate

C14H20O5 — CID 11149842

IUPAC[(Z,1S,4S)-1-hydroxy-1-[(2S)-5-oxo-2H-furan-2-yl]oct-2-en-4-yl] acetate
SMILESCCCC[C@@H](/C=C\[C@H](O)[C@@H]1C=CC(=O)O1)OC(C)=O
InChIInChI=1S/C14H20O5/c1-3-4-5-11(18-10(2)15)6-7-12(16)13-8-9-14(17)19-13/h6-9,11-13,16H,3-5H2,1-2H3/b7-6-/t11-,12-,13-/m0/s1
InChIKeyMHFMZMUZMCAZGK-MGTGEQGZSA-N
MW268.31 g/mol
LogP1.51
Rot. Bonds7

About [(Z,1S,4S)-1-hydroxy-1-[(2S)-5-oxo-2H-furan-2-yl]oct-2-en-4-yl] acetate

[(Z,1S,4S)-1-hydroxy-1-[(2S)-5-oxo-2H-furan-2-yl]oct-2-en-4-yl] acetate (PubChem CID 11149842) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is [(Z,1S,4S)-1-hydroxy-1-[(2S)-5-oxo-2H-furan-2-yl]oct-2-en-4-yl] acetate.

Molecular Properties

Compound Name[(Z,1S,4S)-1-hydroxy-1-[(2S)-5-oxo-2H-furan-2-yl]oct-2-en-4-yl] acetate
PubChem CID11149842
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Name[(Z,1S,4S)-1-hydroxy-1-[(2S)-5-oxo-2H-furan-2-yl]oct-2-en-4-yl] acetate
SMILESCCCC[C@@H](/C=C\[C@H](O)[C@@H]1C=CC(=O)O1)OC(C)=O
InChIInChI=1S/C14H20O5/c1-3-4-5-11(18-10(2)15)6-7-12(16)13-8-9-14(17)19-13/h6-9,11-13,16H,3-5H2,1-2H3/b7-6-/t11-,12-,13-/m0/s1
InChIKeyMHFMZMUZMCAZGK-MGTGEQGZSA-N
XLogP1.51
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5S,8R,13S,16R)-(-)-Pyrenophorol
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Osmundalactone
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Osumudalactome
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5-(1-Hydroxyethyl)-2(5H)-furanone
CID 12374454
Pectinolide C
CID 10038670
[(2S,3S)-2-[(Z,3R)-3-acetyloxyhept-1-enyl]-6-oxo-2,3-dihydropyran-3-yl] acetate
CID 10403120
(3E,5S,6Z,8S,9Z,14S)-5-hydroxy-8-methoxy-14-methyl-1-oxacyclotetradeca-3,6,9-trien-2-one
CID 132525151
(3E,5S,6R,9E,14R)-5-hydroxy-6,14-dimethyl-1,7-dioxacyclotetradeca-3,9-diene-2,8,11-trione
CID 11608885
Macrolactin A
CID 10949443
(5r,6s,16r,3e)-5,6-Dihydroxy-16-methyloxacyclohexadec-3-en-2-one
CID 15737231
Griffonilide
CID 100341
Phomalactone
CID 6475274

Frequently Asked Questions

What is the IUPAC name of [(Z,1S,4S)-1-hydroxy-1-[(2S)-5-oxo-2H-furan-2-yl]oct-2-en-4-yl] acetate?
The IUPAC name of [(Z,1S,4S)-1-hydroxy-1-[(2S)-5-oxo-2H-furan-2-yl]oct-2-en-4-yl] acetate (CID 11149842) is [(Z,1S,4S)-1-hydroxy-1-[(2S)-5-oxo-2H-furan-2-yl]oct-2-en-4-yl] acetate.
What is the SMILES notation for [(Z,1S,4S)-1-hydroxy-1-[(2S)-5-oxo-2H-furan-2-yl]oct-2-en-4-yl] acetate?
The canonical SMILES for [(Z,1S,4S)-1-hydroxy-1-[(2S)-5-oxo-2H-furan-2-yl]oct-2-en-4-yl] acetate is CCCC[C@@H](/C=C\[C@H](O)[C@@H]1C=CC(=O)O1)OC(C)=O.
What is the InChIKey of [(Z,1S,4S)-1-hydroxy-1-[(2S)-5-oxo-2H-furan-2-yl]oct-2-en-4-yl] acetate?
The InChIKey is MHFMZMUZMCAZGK-MGTGEQGZSA-N. The full InChI is InChI=1S/C14H20O5/c1-3-4-5-11(18-10(2)15)6-7-12(16)13-8-9-14(17)19-13/h6-9,11-13,16H,3-5H2,1-2H3/b7-6-/t11-,12-,13-/m0/s1.
What are the key properties of [(Z,1S,4S)-1-hydroxy-1-[(2S)-5-oxo-2H-furan-2-yl]oct-2-en-4-yl] acetate?
[(Z,1S,4S)-1-hydroxy-1-[(2S)-5-oxo-2H-furan-2-yl]oct-2-en-4-yl] acetate has a molecular weight of 268.31 g/mol, XLogP of 1.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,1S,4S)-1-hydroxy-1-[(2S)-5-oxo-2H-furan-2-yl]oct-2-en-4-yl] acetate is sourced from PubChem (CID 11149842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).