(2S)-2-[(6R)-6-methyl-7-oxooctyl]-2H-furan-5-one

C13H20O3 — CID 25053250

IUPAC(2S)-2-[(6R)-6-methyl-7-oxooctyl]-2H-furan-5-one
SMILESCC(=O)[C@H](C)CCCCC[C@H]1C=CC(=O)O1
InChIInChI=1S/C13H20O3/c1-10(11(2)14)6-4-3-5-7-12-8-9-13(15)16-12/h8-10,12H,3-7H2,1-2H3/t10-,12+/m1/s1
InChIKeyMSOHKYKACHEERC-PWSUYJOCSA-N
MW224.30 g/mol
LogP2.64
Rot. Bonds7

About (2S)-2-[(6R)-6-methyl-7-oxooctyl]-2H-furan-5-one

(2S)-2-[(6R)-6-methyl-7-oxooctyl]-2H-furan-5-one (PubChem CID 25053250) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (2S)-2-[(6R)-6-methyl-7-oxooctyl]-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-2-[(6R)-6-methyl-7-oxooctyl]-2H-furan-5-one
PubChem CID25053250
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(2S)-2-[(6R)-6-methyl-7-oxooctyl]-2H-furan-5-one
SMILESCC(=O)[C@H](C)CCCCC[C@H]1C=CC(=O)O1
InChIInChI=1S/C13H20O3/c1-10(11(2)14)6-4-3-5-7-12-8-9-13(15)16-12/h8-10,12H,3-7H2,1-2H3/t10-,12+/m1/s1
InChIKeyMSOHKYKACHEERC-PWSUYJOCSA-N
XLogP2.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(6R)-6-methyl-7-oxooctyl]-2H-furan-5-one?
The IUPAC name of (2S)-2-[(6R)-6-methyl-7-oxooctyl]-2H-furan-5-one (CID 25053250) is (2S)-2-[(6R)-6-methyl-7-oxooctyl]-2H-furan-5-one.
What is the SMILES notation for (2S)-2-[(6R)-6-methyl-7-oxooctyl]-2H-furan-5-one?
The canonical SMILES for (2S)-2-[(6R)-6-methyl-7-oxooctyl]-2H-furan-5-one is CC(=O)[C@H](C)CCCCC[C@H]1C=CC(=O)O1.
What is the InChIKey of (2S)-2-[(6R)-6-methyl-7-oxooctyl]-2H-furan-5-one?
The InChIKey is MSOHKYKACHEERC-PWSUYJOCSA-N. The full InChI is InChI=1S/C13H20O3/c1-10(11(2)14)6-4-3-5-7-12-8-9-13(15)16-12/h8-10,12H,3-7H2,1-2H3/t10-,12+/m1/s1.
What are the key properties of (2S)-2-[(6R)-6-methyl-7-oxooctyl]-2H-furan-5-one?
(2S)-2-[(6R)-6-methyl-7-oxooctyl]-2H-furan-5-one has a molecular weight of 224.30 g/mol, XLogP of 2.64, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(6R)-6-methyl-7-oxooctyl]-2H-furan-5-one is sourced from PubChem (CID 25053250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).