(2S)-2-(6-hydroxy-6-methyl-7-oxooctyl)-2H-furan-5-one

C13H20O4 — CID 154926171

IUPAC(2S)-2-(6-hydroxy-6-methyl-7-oxooctyl)-2H-furan-5-one
SMILESCC(=O)C(C)(O)CCCCC[C@H]1C=CC(=O)O1
InChIInChI=1S/C13H20O4/c1-10(14)13(2,16)9-5-3-4-6-11-7-8-12(15)17-11/h7-8,11,16H,3-6,9H2,1-2H3/t11-,13?/m0/s1
InChIKeyCIXUOGLICKUHDS-AMGKYWFPSA-N
MW240.30 g/mol
LogP1.76
Rot. Bonds7

About (2S)-2-(6-hydroxy-6-methyl-7-oxooctyl)-2H-furan-5-one

(2S)-2-(6-hydroxy-6-methyl-7-oxooctyl)-2H-furan-5-one (PubChem CID 154926171) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is (2S)-2-(6-hydroxy-6-methyl-7-oxooctyl)-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-2-(6-hydroxy-6-methyl-7-oxooctyl)-2H-furan-5-one
PubChem CID154926171
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name(2S)-2-(6-hydroxy-6-methyl-7-oxooctyl)-2H-furan-5-one
SMILESCC(=O)C(C)(O)CCCCC[C@H]1C=CC(=O)O1
InChIInChI=1S/C13H20O4/c1-10(14)13(2,16)9-5-3-4-6-11-7-8-12(15)17-11/h7-8,11,16H,3-6,9H2,1-2H3/t11-,13?/m0/s1
InChIKeyCIXUOGLICKUHDS-AMGKYWFPSA-N
XLogP1.76
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(6-hydroxy-6-methyl-7-oxooctyl)-2H-furan-5-one?
The IUPAC name of (2S)-2-(6-hydroxy-6-methyl-7-oxooctyl)-2H-furan-5-one (CID 154926171) is (2S)-2-(6-hydroxy-6-methyl-7-oxooctyl)-2H-furan-5-one.
What is the SMILES notation for (2S)-2-(6-hydroxy-6-methyl-7-oxooctyl)-2H-furan-5-one?
The canonical SMILES for (2S)-2-(6-hydroxy-6-methyl-7-oxooctyl)-2H-furan-5-one is CC(=O)C(C)(O)CCCCC[C@H]1C=CC(=O)O1.
What is the InChIKey of (2S)-2-(6-hydroxy-6-methyl-7-oxooctyl)-2H-furan-5-one?
The InChIKey is CIXUOGLICKUHDS-AMGKYWFPSA-N. The full InChI is InChI=1S/C13H20O4/c1-10(14)13(2,16)9-5-3-4-6-11-7-8-12(15)17-11/h7-8,11,16H,3-6,9H2,1-2H3/t11-,13?/m0/s1.
What are the key properties of (2S)-2-(6-hydroxy-6-methyl-7-oxooctyl)-2H-furan-5-one?
(2S)-2-(6-hydroxy-6-methyl-7-oxooctyl)-2H-furan-5-one has a molecular weight of 240.30 g/mol, XLogP of 1.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(6-hydroxy-6-methyl-7-oxooctyl)-2H-furan-5-one is sourced from PubChem (CID 154926171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).