(5S)-4-hydroxy-3,5-dimethyl-5-[(1E,4E,6E)-3-oxoocta-1,4,6-trienyl]furan-2-one

C14H16O4 — CID 101416404

IUPAC(5S)-4-hydroxy-3,5-dimethyl-5-[(1E,4E,6E)-3-oxoocta-1,4,6-trienyl]furan-2-one
SMILESC/C=C/C=C/C(=O)/C=C/[C@]1(C)OC(=O)C(C)=C1O
InChIInChI=1S/C14H16O4/c1-4-5-6-7-11(15)8-9-14(3)12(16)10(2)13(17)18-14/h4-9,16H,1-3H3/b5-4+,7-6+,9-8+/t14-/m0/s1
InChIKeyBIXSPTWWHCZACF-QHPFJLLTSA-N
MW248.28 g/mol
LogP2.39
Rot. Bonds4

About (5S)-4-hydroxy-3,5-dimethyl-5-[(1E,4E,6E)-3-oxoocta-1,4,6-trienyl]furan-2-one

(5S)-4-hydroxy-3,5-dimethyl-5-[(1E,4E,6E)-3-oxoocta-1,4,6-trienyl]furan-2-one (PubChem CID 101416404) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is (5S)-4-hydroxy-3,5-dimethyl-5-[(1E,4E,6E)-3-oxoocta-1,4,6-trienyl]furan-2-one.

Molecular Properties

Compound Name(5S)-4-hydroxy-3,5-dimethyl-5-[(1E,4E,6E)-3-oxoocta-1,4,6-trienyl]furan-2-one
PubChem CID101416404
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name(5S)-4-hydroxy-3,5-dimethyl-5-[(1E,4E,6E)-3-oxoocta-1,4,6-trienyl]furan-2-one
SMILESC/C=C/C=C/C(=O)/C=C/[C@]1(C)OC(=O)C(C)=C1O
InChIInChI=1S/C14H16O4/c1-4-5-6-7-11(15)8-9-14(3)12(16)10(2)13(17)18-14/h4-9,16H,1-3H3/b5-4+,7-6+,9-8+/t14-/m0/s1
InChIKeyBIXSPTWWHCZACF-QHPFJLLTSA-N
XLogP2.39
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.39
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 (5S)-4-hydroxy-3,5-dimethyl-5-[(1E,4E,6E)-3-oxoocta-1,4,6-trienyl]furan-2-one?
The IUPAC name of (5S)-4-hydroxy-3,5-dimethyl-5-[(1E,4E,6E)-3-oxoocta-1,4,6-trienyl]furan-2-one (CID 101416404) is (5S)-4-hydroxy-3,5-dimethyl-5-[(1E,4E,6E)-3-oxoocta-1,4,6-trienyl]furan-2-one.
What is the SMILES notation for (5S)-4-hydroxy-3,5-dimethyl-5-[(1E,4E,6E)-3-oxoocta-1,4,6-trienyl]furan-2-one?
The canonical SMILES for (5S)-4-hydroxy-3,5-dimethyl-5-[(1E,4E,6E)-3-oxoocta-1,4,6-trienyl]furan-2-one is C/C=C/C=C/C(=O)/C=C/[C@]1(C)OC(=O)C(C)=C1O.
What is the InChIKey of (5S)-4-hydroxy-3,5-dimethyl-5-[(1E,4E,6E)-3-oxoocta-1,4,6-trienyl]furan-2-one?
The InChIKey is BIXSPTWWHCZACF-QHPFJLLTSA-N. The full InChI is InChI=1S/C14H16O4/c1-4-5-6-7-11(15)8-9-14(3)12(16)10(2)13(17)18-14/h4-9,16H,1-3H3/b5-4+,7-6+,9-8+/t14-/m0/s1.
What are the key properties of (5S)-4-hydroxy-3,5-dimethyl-5-[(1E,4E,6E)-3-oxoocta-1,4,6-trienyl]furan-2-one?
(5S)-4-hydroxy-3,5-dimethyl-5-[(1E,4E,6E)-3-oxoocta-1,4,6-trienyl]furan-2-one has a molecular weight of 248.28 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-hydroxy-3,5-dimethyl-5-[(1E,4E,6E)-3-oxoocta-1,4,6-trienyl]furan-2-one is sourced from PubChem (CID 101416404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).