[(1E,3S,5R,7E)-5-hydroxy-8-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-1-phenylocta-1,7-dien-3-yl] acetate

C21H24O5 — CID 163189690

IUPAC[(1E,3S,5R,7E)-5-hydroxy-8-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-1-phenylocta-1,7-dien-3-yl] acetate
SMILESCC(=O)O[C@H](/C=C/c1ccccc1)C[C@H](O)C/C=C/[C@@H]1CC=CC(=O)O1
InChIInChI=1S/C21H24O5/c1-16(22)25-20(14-13-17-7-3-2-4-8-17)15-18(23)9-5-10-19-11-6-12-21(24)26-19/h2-8,10,12-14,18-20,23H,9,11,15H2,1H3/b10-5+,14-13+/t18-,19-,20-/m1/s1
InChIKeyBEDZJNMPIDRDAK-IPUJKQNUSA-N
MW356.42 g/mol
LogP3.20
Rot. Bonds8

About [(1E,3S,5R,7E)-5-hydroxy-8-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-1-phenylocta-1,7-dien-3-yl] acetate

[(1E,3S,5R,7E)-5-hydroxy-8-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-1-phenylocta-1,7-dien-3-yl] acetate (PubChem CID 163189690) has the molecular formula C21H24O5 and a molecular weight of 356.42 g/mol. Its IUPAC name is [(1E,3S,5R,7E)-5-hydroxy-8-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-1-phenylocta-1,7-dien-3-yl] acetate.

Molecular Properties

Compound Name[(1E,3S,5R,7E)-5-hydroxy-8-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-1-phenylocta-1,7-dien-3-yl] acetate
PubChem CID163189690
Molecular FormulaC21H24O5
Molecular Weight356.42 g/mol
Exact Mass356.16
IUPAC Name[(1E,3S,5R,7E)-5-hydroxy-8-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-1-phenylocta-1,7-dien-3-yl] acetate
SMILESCC(=O)O[C@H](/C=C/c1ccccc1)C[C@H](O)C/C=C/[C@@H]1CC=CC(=O)O1
InChIInChI=1S/C21H24O5/c1-16(22)25-20(14-13-17-7-3-2-4-8-17)15-18(23)9-5-10-19-11-6-12-21(24)26-19/h2-8,10,12-14,18-20,23H,9,11,15H2,1H3/b10-5+,14-13+/t18-,19-,20-/m1/s1
InChIKeyBEDZJNMPIDRDAK-IPUJKQNUSA-N
XLogP3.20
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [(1E,3S,5R,7E)-5-hydroxy-8-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-1-phenylocta-1,7-dien-3-yl] acetate?
The IUPAC name of [(1E,3S,5R,7E)-5-hydroxy-8-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-1-phenylocta-1,7-dien-3-yl] acetate (CID 163189690) is [(1E,3S,5R,7E)-5-hydroxy-8-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-1-phenylocta-1,7-dien-3-yl] acetate.
What is the SMILES notation for [(1E,3S,5R,7E)-5-hydroxy-8-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-1-phenylocta-1,7-dien-3-yl] acetate?
The canonical SMILES for [(1E,3S,5R,7E)-5-hydroxy-8-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-1-phenylocta-1,7-dien-3-yl] acetate is CC(=O)O[C@H](/C=C/c1ccccc1)C[C@H](O)C/C=C/[C@@H]1CC=CC(=O)O1.
What is the InChIKey of [(1E,3S,5R,7E)-5-hydroxy-8-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-1-phenylocta-1,7-dien-3-yl] acetate?
The InChIKey is BEDZJNMPIDRDAK-IPUJKQNUSA-N. The full InChI is InChI=1S/C21H24O5/c1-16(22)25-20(14-13-17-7-3-2-4-8-17)15-18(23)9-5-10-19-11-6-12-21(24)26-19/h2-8,10,12-14,18-20,23H,9,11,15H2,1H3/b10-5+,14-13+/t18-,19-,20-/m1/s1.
What are the key properties of [(1E,3S,5R,7E)-5-hydroxy-8-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-1-phenylocta-1,7-dien-3-yl] acetate?
[(1E,3S,5R,7E)-5-hydroxy-8-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-1-phenylocta-1,7-dien-3-yl] acetate has a molecular weight of 356.42 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,3S,5R,7E)-5-hydroxy-8-[(2S)-6-oxo-2,3-dihydropyran-2-yl]-1-phenylocta-1,7-dien-3-yl] acetate is sourced from PubChem (CID 163189690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).