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

C13H20O4 — CID 162974531

IUPAC(2S)-2-(6-hydroxy-6-methyl-5-oxooctyl)-2H-furan-5-one
SMILESCCC(C)(O)C(=O)CCCC[C@H]1C=CC(=O)O1
InChIInChI=1S/C13H20O4/c1-3-13(2,16)11(14)7-5-4-6-10-8-9-12(15)17-10/h8-10,16H,3-7H2,1-2H3/t10-,13?/m0/s1
InChIKeyUOBYXVHBYDUQMN-NKUHCKNESA-N
MW240.30 g/mol
LogP1.76
Rot. Bonds7

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

(2S)-2-(6-hydroxy-6-methyl-5-oxooctyl)-2H-furan-5-one (PubChem CID 162974531) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is (2S)-2-(6-hydroxy-6-methyl-5-oxooctyl)-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-2-(6-hydroxy-6-methyl-5-oxooctyl)-2H-furan-5-one
PubChem CID162974531
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name(2S)-2-(6-hydroxy-6-methyl-5-oxooctyl)-2H-furan-5-one
SMILESCCC(C)(O)C(=O)CCCC[C@H]1C=CC(=O)O1
InChIInChI=1S/C13H20O4/c1-3-13(2,16)11(14)7-5-4-6-10-8-9-12(15)17-10/h8-10,16H,3-7H2,1-2H3/t10-,13?/m0/s1
InChIKeyUOBYXVHBYDUQMN-NKUHCKNESA-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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Related Compounds

Mkn-003B
CID 11042072
MKN-003a
CID 11075054
Mkn-003C
CID 11746327
(4s,10r)-10-Hydroxy-10-methyl-9-oxo-dodec-2-en-1,4-olide
CID 56833588
6-((1S,5R)-5-heptyl-4-oxocyclopent-2-enyloxy)hexanoic acid
CID 16046722
Eunicea sesquiterpenoid 7
CID 11703004
Mycenolide A
CID 154926171
Eunicea sesquiterpenoid 6
CID 11523156
Cladospolide D
CID 10966200
4,6-diacetylhygrophorone A
CID 139585082
NCGC00381246-01_C20H30O5_2-Cyclopentene-1-octanoic acid, 1-(acetyloxy)-4-oxo-5-[(2Z)-2-penten-1-yl]-
CID 45782994
Prostaglandin A1 ethyl ester
CID 12149511

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(6-hydroxy-6-methyl-5-oxooctyl)-2H-furan-5-one?
The IUPAC name of (2S)-2-(6-hydroxy-6-methyl-5-oxooctyl)-2H-furan-5-one (CID 162974531) is (2S)-2-(6-hydroxy-6-methyl-5-oxooctyl)-2H-furan-5-one.
What is the SMILES notation for (2S)-2-(6-hydroxy-6-methyl-5-oxooctyl)-2H-furan-5-one?
The canonical SMILES for (2S)-2-(6-hydroxy-6-methyl-5-oxooctyl)-2H-furan-5-one is CCC(C)(O)C(=O)CCCC[C@H]1C=CC(=O)O1.
What is the InChIKey of (2S)-2-(6-hydroxy-6-methyl-5-oxooctyl)-2H-furan-5-one?
The InChIKey is UOBYXVHBYDUQMN-NKUHCKNESA-N. The full InChI is InChI=1S/C13H20O4/c1-3-13(2,16)11(14)7-5-4-6-10-8-9-12(15)17-10/h8-10,16H,3-7H2,1-2H3/t10-,13?/m0/s1.
What are the key properties of (2S)-2-(6-hydroxy-6-methyl-5-oxooctyl)-2H-furan-5-one?
(2S)-2-(6-hydroxy-6-methyl-5-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-5-oxooctyl)-2H-furan-5-one is sourced from PubChem (CID 162974531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).