(2S)-4-[(E)-but-2-enoyl]-2-[(1E,3E,5S)-5-hydroxyhexa-1,3-dienyl]-5-methoxy-2-methylfuran-3-one

C16H20O5 — CID 162947065

IUPAC(2S)-4-[(E)-but-2-enoyl]-2-[(1E,3E,5S)-5-hydroxyhexa-1,3-dienyl]-5-methoxy-2-methylfuran-3-one
SMILESC/C=C/C(=O)C1=C(OC)O[C@@](C)(/C=C/C=C/[C@H](C)O)C1=O
InChIInChI=1S/C16H20O5/c1-5-8-12(18)13-14(19)16(3,21-15(13)20-4)10-7-6-9-11(2)17/h5-11,17H,1-4H3/b8-5+,9-6+,10-7+/t11-,16-/m0/s1
InChIKeySDJFAZYNJXZUJT-ZIQCIEOOSA-N
MW292.33 g/mol
LogP1.84
Rot. Bonds6

About (2S)-4-[(E)-but-2-enoyl]-2-[(1E,3E,5S)-5-hydroxyhexa-1,3-dienyl]-5-methoxy-2-methylfuran-3-one

(2S)-4-[(E)-but-2-enoyl]-2-[(1E,3E,5S)-5-hydroxyhexa-1,3-dienyl]-5-methoxy-2-methylfuran-3-one (PubChem CID 162947065) has the molecular formula C16H20O5 and a molecular weight of 292.33 g/mol. Its IUPAC name is (2S)-4-[(E)-but-2-enoyl]-2-[(1E,3E,5S)-5-hydroxyhexa-1,3-dienyl]-5-methoxy-2-methylfuran-3-one.

Molecular Properties

Compound Name(2S)-4-[(E)-but-2-enoyl]-2-[(1E,3E,5S)-5-hydroxyhexa-1,3-dienyl]-5-methoxy-2-methylfuran-3-one
PubChem CID162947065
Molecular FormulaC16H20O5
Molecular Weight292.33 g/mol
Exact Mass292.13
IUPAC Name(2S)-4-[(E)-but-2-enoyl]-2-[(1E,3E,5S)-5-hydroxyhexa-1,3-dienyl]-5-methoxy-2-methylfuran-3-one
SMILESC/C=C/C(=O)C1=C(OC)O[C@@](C)(/C=C/C=C/[C@H](C)O)C1=O
InChIInChI=1S/C16H20O5/c1-5-8-12(18)13-14(19)16(3,21-15(13)20-4)10-7-6-9-11(2)17/h5-11,17H,1-4H3/b8-5+,9-6+,10-7+/t11-,16-/m0/s1
InChIKeySDJFAZYNJXZUJT-ZIQCIEOOSA-N
XLogP1.84
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(E)-but-2-enoyl]-2-[(1E,3E,5S)-5-hydroxyhexa-1,3-dienyl]-5-methoxy-2-methylfuran-3-one?
The IUPAC name of (2S)-4-[(E)-but-2-enoyl]-2-[(1E,3E,5S)-5-hydroxyhexa-1,3-dienyl]-5-methoxy-2-methylfuran-3-one (CID 162947065) is (2S)-4-[(E)-but-2-enoyl]-2-[(1E,3E,5S)-5-hydroxyhexa-1,3-dienyl]-5-methoxy-2-methylfuran-3-one.
What is the SMILES notation for (2S)-4-[(E)-but-2-enoyl]-2-[(1E,3E,5S)-5-hydroxyhexa-1,3-dienyl]-5-methoxy-2-methylfuran-3-one?
The canonical SMILES for (2S)-4-[(E)-but-2-enoyl]-2-[(1E,3E,5S)-5-hydroxyhexa-1,3-dienyl]-5-methoxy-2-methylfuran-3-one is C/C=C/C(=O)C1=C(OC)O[C@@](C)(/C=C/C=C/[C@H](C)O)C1=O.
What is the InChIKey of (2S)-4-[(E)-but-2-enoyl]-2-[(1E,3E,5S)-5-hydroxyhexa-1,3-dienyl]-5-methoxy-2-methylfuran-3-one?
The InChIKey is SDJFAZYNJXZUJT-ZIQCIEOOSA-N. The full InChI is InChI=1S/C16H20O5/c1-5-8-12(18)13-14(19)16(3,21-15(13)20-4)10-7-6-9-11(2)17/h5-11,17H,1-4H3/b8-5+,9-6+,10-7+/t11-,16-/m0/s1.
What are the key properties of (2S)-4-[(E)-but-2-enoyl]-2-[(1E,3E,5S)-5-hydroxyhexa-1,3-dienyl]-5-methoxy-2-methylfuran-3-one?
(2S)-4-[(E)-but-2-enoyl]-2-[(1E,3E,5S)-5-hydroxyhexa-1,3-dienyl]-5-methoxy-2-methylfuran-3-one has a molecular weight of 292.33 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(E)-but-2-enoyl]-2-[(1E,3E,5S)-5-hydroxyhexa-1,3-dienyl]-5-methoxy-2-methylfuran-3-one is sourced from PubChem (CID 162947065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).