(2S)-2-[(5S)-5-hydroxyhexa-1,3-dienyl]-5-methoxy-4-[(3R)-3-methoxybutanoyl]-2-methylfuran-3-one

C17H24O6 — CID 163061139

IUPAC(2S)-2-[(5S)-5-hydroxyhexa-1,3-dienyl]-5-methoxy-4-[(3R)-3-methoxybutanoyl]-2-methylfuran-3-one
SMILESCOC1=C(C(=O)C[C@@H](C)OC)C(=O)[C@](C)(C=CC=C[C@H](C)O)O1
InChIInChI=1S/C17H24O6/c1-11(18)8-6-7-9-17(3)15(20)14(16(22-5)23-17)13(19)10-12(2)21-4/h6-9,11-12,18H,10H2,1-5H3/t11-,12+,17-/m0/s1
InChIKeyGKPXTLOKLAPBNU-JKDFXYPNSA-N
MW324.37 g/mol
LogP1.69
Rot. Bonds8

About (2S)-2-[(5S)-5-hydroxyhexa-1,3-dienyl]-5-methoxy-4-[(3R)-3-methoxybutanoyl]-2-methylfuran-3-one

(2S)-2-[(5S)-5-hydroxyhexa-1,3-dienyl]-5-methoxy-4-[(3R)-3-methoxybutanoyl]-2-methylfuran-3-one (PubChem CID 163061139) has the molecular formula C17H24O6 and a molecular weight of 324.37 g/mol. Its IUPAC name is (2S)-2-[(5S)-5-hydroxyhexa-1,3-dienyl]-5-methoxy-4-[(3R)-3-methoxybutanoyl]-2-methylfuran-3-one.

Molecular Properties

Compound Name(2S)-2-[(5S)-5-hydroxyhexa-1,3-dienyl]-5-methoxy-4-[(3R)-3-methoxybutanoyl]-2-methylfuran-3-one
PubChem CID163061139
Molecular FormulaC17H24O6
Molecular Weight324.37 g/mol
Exact Mass324.16
IUPAC Name(2S)-2-[(5S)-5-hydroxyhexa-1,3-dienyl]-5-methoxy-4-[(3R)-3-methoxybutanoyl]-2-methylfuran-3-one
SMILESCOC1=C(C(=O)C[C@@H](C)OC)C(=O)[C@](C)(C=CC=C[C@H](C)O)O1
InChIInChI=1S/C17H24O6/c1-11(18)8-6-7-9-17(3)15(20)14(16(22-5)23-17)13(19)10-12(2)21-4/h6-9,11-12,18H,10H2,1-5H3/t11-,12+,17-/m0/s1
InChIKeyGKPXTLOKLAPBNU-JKDFXYPNSA-N
XLogP1.69
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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)-2-[(5S)-5-hydroxyhexa-1,3-dienyl]-5-methoxy-4-[(3R)-3-methoxybutanoyl]-2-methylfuran-3-one?
The IUPAC name of (2S)-2-[(5S)-5-hydroxyhexa-1,3-dienyl]-5-methoxy-4-[(3R)-3-methoxybutanoyl]-2-methylfuran-3-one (CID 163061139) is (2S)-2-[(5S)-5-hydroxyhexa-1,3-dienyl]-5-methoxy-4-[(3R)-3-methoxybutanoyl]-2-methylfuran-3-one.
What is the SMILES notation for (2S)-2-[(5S)-5-hydroxyhexa-1,3-dienyl]-5-methoxy-4-[(3R)-3-methoxybutanoyl]-2-methylfuran-3-one?
The canonical SMILES for (2S)-2-[(5S)-5-hydroxyhexa-1,3-dienyl]-5-methoxy-4-[(3R)-3-methoxybutanoyl]-2-methylfuran-3-one is COC1=C(C(=O)C[C@@H](C)OC)C(=O)[C@](C)(C=CC=C[C@H](C)O)O1.
What is the InChIKey of (2S)-2-[(5S)-5-hydroxyhexa-1,3-dienyl]-5-methoxy-4-[(3R)-3-methoxybutanoyl]-2-methylfuran-3-one?
The InChIKey is GKPXTLOKLAPBNU-JKDFXYPNSA-N. The full InChI is InChI=1S/C17H24O6/c1-11(18)8-6-7-9-17(3)15(20)14(16(22-5)23-17)13(19)10-12(2)21-4/h6-9,11-12,18H,10H2,1-5H3/t11-,12+,17-/m0/s1.
What are the key properties of (2S)-2-[(5S)-5-hydroxyhexa-1,3-dienyl]-5-methoxy-4-[(3R)-3-methoxybutanoyl]-2-methylfuran-3-one?
(2S)-2-[(5S)-5-hydroxyhexa-1,3-dienyl]-5-methoxy-4-[(3R)-3-methoxybutanoyl]-2-methylfuran-3-one has a molecular weight of 324.37 g/mol, XLogP of 1.69, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5S)-5-hydroxyhexa-1,3-dienyl]-5-methoxy-4-[(3R)-3-methoxybutanoyl]-2-methylfuran-3-one is sourced from PubChem (CID 163061139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).