(5S)-4-hydroxy-5-[(4E,6E)-8-hydroxy-3-oxoocta-4,6-dienyl]-3,5-dimethylfuran-2-one

C14H18O5 — CID 139590671

IUPAC(5S)-4-hydroxy-5-[(4E,6E)-8-hydroxy-3-oxoocta-4,6-dienyl]-3,5-dimethylfuran-2-one
SMILESCC1=C(O)[C@](C)(CCC(=O)/C=C/C=C/CO)OC1=O
InChIInChI=1S/C14H18O5/c1-10-12(17)14(2,19-13(10)18)8-7-11(16)6-4-3-5-9-15/h3-6,15,17H,7-9H2,1-2H3/b5-3+,6-4+/t14-/m0/s1
InChIKeyJGLRCUKABZRXIW-NWHMWQLCSA-N
MW266.29 g/mol
LogP1.59
Rot. Bonds6

About (5S)-4-hydroxy-5-[(4E,6E)-8-hydroxy-3-oxoocta-4,6-dienyl]-3,5-dimethylfuran-2-one

(5S)-4-hydroxy-5-[(4E,6E)-8-hydroxy-3-oxoocta-4,6-dienyl]-3,5-dimethylfuran-2-one (PubChem CID 139590671) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is (5S)-4-hydroxy-5-[(4E,6E)-8-hydroxy-3-oxoocta-4,6-dienyl]-3,5-dimethylfuran-2-one.

Molecular Properties

Compound Name(5S)-4-hydroxy-5-[(4E,6E)-8-hydroxy-3-oxoocta-4,6-dienyl]-3,5-dimethylfuran-2-one
PubChem CID139590671
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name(5S)-4-hydroxy-5-[(4E,6E)-8-hydroxy-3-oxoocta-4,6-dienyl]-3,5-dimethylfuran-2-one
SMILESCC1=C(O)[C@](C)(CCC(=O)/C=C/C=C/CO)OC1=O
InChIInChI=1S/C14H18O5/c1-10-12(17)14(2,19-13(10)18)8-7-11(16)6-4-3-5-9-15/h3-6,15,17H,7-9H2,1-2H3/b5-3+,6-4+/t14-/m0/s1
InChIKeyJGLRCUKABZRXIW-NWHMWQLCSA-N
XLogP1.59
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-5-[(4E,6E)-8-hydroxy-3-oxoocta-4,6-dienyl]-3,5-dimethylfuran-2-one?
The IUPAC name of (5S)-4-hydroxy-5-[(4E,6E)-8-hydroxy-3-oxoocta-4,6-dienyl]-3,5-dimethylfuran-2-one (CID 139590671) is (5S)-4-hydroxy-5-[(4E,6E)-8-hydroxy-3-oxoocta-4,6-dienyl]-3,5-dimethylfuran-2-one.
What is the SMILES notation for (5S)-4-hydroxy-5-[(4E,6E)-8-hydroxy-3-oxoocta-4,6-dienyl]-3,5-dimethylfuran-2-one?
The canonical SMILES for (5S)-4-hydroxy-5-[(4E,6E)-8-hydroxy-3-oxoocta-4,6-dienyl]-3,5-dimethylfuran-2-one is CC1=C(O)[C@](C)(CCC(=O)/C=C/C=C/CO)OC1=O.
What is the InChIKey of (5S)-4-hydroxy-5-[(4E,6E)-8-hydroxy-3-oxoocta-4,6-dienyl]-3,5-dimethylfuran-2-one?
The InChIKey is JGLRCUKABZRXIW-NWHMWQLCSA-N. The full InChI is InChI=1S/C14H18O5/c1-10-12(17)14(2,19-13(10)18)8-7-11(16)6-4-3-5-9-15/h3-6,15,17H,7-9H2,1-2H3/b5-3+,6-4+/t14-/m0/s1.
What are the key properties of (5S)-4-hydroxy-5-[(4E,6E)-8-hydroxy-3-oxoocta-4,6-dienyl]-3,5-dimethylfuran-2-one?
(5S)-4-hydroxy-5-[(4E,6E)-8-hydroxy-3-oxoocta-4,6-dienyl]-3,5-dimethylfuran-2-one has a molecular weight of 266.29 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-hydroxy-5-[(4E,6E)-8-hydroxy-3-oxoocta-4,6-dienyl]-3,5-dimethylfuran-2-one is sourced from PubChem (CID 139590671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).