(8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoic acid

C16H20O5 — CID 90895919

IUPAC(8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoic acid
SMILESCOC1=CC[C@@H]([C@@H](C)C=C(C)C=CC=CC(=O)O)OC1=O
InChIInChI=1S/C16H20O5/c1-11(6-4-5-7-15(17)18)10-12(2)13-8-9-14(20-3)16(19)21-13/h4-7,9-10,12-13H,8H2,1-3H3,(H,17,18)/t12-,13-/m0/s1
InChIKeyFRTIXLQMJPERSX-STQMWFEESA-N
MW292.33 g/mol
LogP2.61
Rot. Bonds6

About (8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoic acid

(8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoic acid (PubChem CID 90895919) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is (8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoic acid.

Molecular Properties

Compound Name(8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoic acid
PubChem CID90895919
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Name(8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoic acid
SMILESCOC1=CC[C@@H]([C@@H](C)C=C(C)C=CC=CC(=O)O)OC1=O
InChIInChI=1S/C16H20O5/c1-11(6-4-5-7-15(17)18)10-12(2)13-8-9-14(20-3)16(19)21-13/h4-7,9-10,12-13H,8H2,1-3H3,(H,17,18)/t12-,13-/m0/s1
InChIKeyFRTIXLQMJPERSX-STQMWFEESA-N
XLogP2.61
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoic acid?
The IUPAC name of (8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoic acid (CID 90895919) is (8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoic acid.
What is the SMILES notation for (8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoic acid?
The canonical SMILES for (8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoic acid is COC1=CC[C@@H]([C@@H](C)C=C(C)C=CC=CC(=O)O)OC1=O.
What is the InChIKey of (8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoic acid?
The InChIKey is FRTIXLQMJPERSX-STQMWFEESA-N. The full InChI is InChI=1S/C16H20O5/c1-11(6-4-5-7-15(17)18)10-12(2)13-8-9-14(20-3)16(19)21-13/h4-7,9-10,12-13H,8H2,1-3H3,(H,17,18)/t12-,13-/m0/s1.
What are the key properties of (8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoic acid?
(8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoic acid has a molecular weight of 292.33 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienoic acid is sourced from PubChem (CID 90895919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).