(2S)-2-[(1E,3E)-hexa-1,3-dienyl]-5-[(2R)-2-hydroxypropyl]-2-methylfuran-3-one

C14H20O3 — CID 162870253

IUPAC(2S)-2-[(1E,3E)-hexa-1,3-dienyl]-5-[(2R)-2-hydroxypropyl]-2-methylfuran-3-one
SMILESCC/C=C/C=C/[C@]1(C)OC(C[C@@H](C)O)=CC1=O
InChIInChI=1S/C14H20O3/c1-4-5-6-7-8-14(3)13(16)10-12(17-14)9-11(2)15/h5-8,10-11,15H,4,9H2,1-3H3/b6-5+,8-7+/t11-,14+/m1/s1
InChIKeyUPZFQAPMUIHLPL-HYYBVHCISA-N
MW236.31 g/mol
LogP2.52
Rot. Bonds5

About (2S)-2-[(1E,3E)-hexa-1,3-dienyl]-5-[(2R)-2-hydroxypropyl]-2-methylfuran-3-one

(2S)-2-[(1E,3E)-hexa-1,3-dienyl]-5-[(2R)-2-hydroxypropyl]-2-methylfuran-3-one (PubChem CID 162870253) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (2S)-2-[(1E,3E)-hexa-1,3-dienyl]-5-[(2R)-2-hydroxypropyl]-2-methylfuran-3-one.

Molecular Properties

Compound Name(2S)-2-[(1E,3E)-hexa-1,3-dienyl]-5-[(2R)-2-hydroxypropyl]-2-methylfuran-3-one
PubChem CID162870253
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(2S)-2-[(1E,3E)-hexa-1,3-dienyl]-5-[(2R)-2-hydroxypropyl]-2-methylfuran-3-one
SMILESCC/C=C/C=C/[C@]1(C)OC(C[C@@H](C)O)=CC1=O
InChIInChI=1S/C14H20O3/c1-4-5-6-7-8-14(3)13(16)10-12(17-14)9-11(2)15/h5-8,10-11,15H,4,9H2,1-3H3/b6-5+,8-7+/t11-,14+/m1/s1
InChIKeyUPZFQAPMUIHLPL-HYYBVHCISA-N
XLogP2.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(1E,3E)-hexa-1,3-dienyl]-5-(3-hydroxy-2-methoxypropyl)-2-methylfuran-3-one
CID 75411996
(2S)-2-[(1E,3E)-hexa-1,3-dienyl]-2-methyl-5-[(E)-prop-1-enyl]furan-3-one
CID 44575740
Terrefuranone
CID 44575736
2-Hexa-1,3-dienyl-5-(2-hydroxypropyl)-2-methylfuran-3-one
CID 72785040
Asperfuranone A
CID 146683352
(2S)-2-hexa-1,3-dienyl-5-[(2S)-2-hydroxypropyl]-2-methylfuran-3-one
CID 162870254
(2S)-2-[(1E,3E)-hexa-1,3-dienyl]-5-[(2S)-2-hydroxypropyl]-2-methylfuran-3-one
CID 163187126
(2R)-2-[(1E,3E)-hexa-1,3-dienyl]-5-(3-hydroxypropyl)-2-methylfuran-3-one
CID 178411061
2-[(1E,3E)-hexa-1,3-dienyl]-5-(2-hydroxypropyl)-2-methylfuran-3-one
CID 11287813
2-Ethenyl-4-hydroxy-2,5-dimethylfuran-3-one
CID 85731981
1-[4-(4-Hydroxy-2-methylbutan-2-yl)oxycyclohexa-1,5-dien-1-yl]-2-methoxy-2-methylpropan-1-one
CID 164099676
2,5-dimethyl-4-[(2E,6Z)-nona-2,6-dienoxy]furan-3-one
CID 178793526

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1E,3E)-hexa-1,3-dienyl]-5-[(2R)-2-hydroxypropyl]-2-methylfuran-3-one?
The IUPAC name of (2S)-2-[(1E,3E)-hexa-1,3-dienyl]-5-[(2R)-2-hydroxypropyl]-2-methylfuran-3-one (CID 162870253) is (2S)-2-[(1E,3E)-hexa-1,3-dienyl]-5-[(2R)-2-hydroxypropyl]-2-methylfuran-3-one.
What is the SMILES notation for (2S)-2-[(1E,3E)-hexa-1,3-dienyl]-5-[(2R)-2-hydroxypropyl]-2-methylfuran-3-one?
The canonical SMILES for (2S)-2-[(1E,3E)-hexa-1,3-dienyl]-5-[(2R)-2-hydroxypropyl]-2-methylfuran-3-one is CC/C=C/C=C/[C@]1(C)OC(C[C@@H](C)O)=CC1=O.
What is the InChIKey of (2S)-2-[(1E,3E)-hexa-1,3-dienyl]-5-[(2R)-2-hydroxypropyl]-2-methylfuran-3-one?
The InChIKey is UPZFQAPMUIHLPL-HYYBVHCISA-N. The full InChI is InChI=1S/C14H20O3/c1-4-5-6-7-8-14(3)13(16)10-12(17-14)9-11(2)15/h5-8,10-11,15H,4,9H2,1-3H3/b6-5+,8-7+/t11-,14+/m1/s1.
What are the key properties of (2S)-2-[(1E,3E)-hexa-1,3-dienyl]-5-[(2R)-2-hydroxypropyl]-2-methylfuran-3-one?
(2S)-2-[(1E,3E)-hexa-1,3-dienyl]-5-[(2R)-2-hydroxypropyl]-2-methylfuran-3-one has a molecular weight of 236.31 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1E,3E)-hexa-1,3-dienyl]-5-[(2R)-2-hydroxypropyl]-2-methylfuran-3-one is sourced from PubChem (CID 162870253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).