(2S)-2-(6,7-dihydroxy-6-methyloctyl)-2H-furan-5-one

C13H22O4 — CID 139588009

IUPAC(2S)-2-(6,7-dihydroxy-6-methyloctyl)-2H-furan-5-one
SMILESCC(O)C(C)(O)CCCCC[C@H]1C=CC(=O)O1
InChIInChI=1S/C13H22O4/c1-10(14)13(2,16)9-5-3-4-6-11-7-8-12(15)17-11/h7-8,10-11,14,16H,3-6,9H2,1-2H3/t10?,11-,13?/m0/s1
InChIKeyQLCNGDGKEPRQMG-AKJDGMEZSA-N
MW242.31 g/mol
LogP1.55
Rot. Bonds7

About (2S)-2-(6,7-dihydroxy-6-methyloctyl)-2H-furan-5-one

(2S)-2-(6,7-dihydroxy-6-methyloctyl)-2H-furan-5-one (PubChem CID 139588009) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is (2S)-2-(6,7-dihydroxy-6-methyloctyl)-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-2-(6,7-dihydroxy-6-methyloctyl)-2H-furan-5-one
PubChem CID139588009
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name(2S)-2-(6,7-dihydroxy-6-methyloctyl)-2H-furan-5-one
SMILESCC(O)C(C)(O)CCCCC[C@H]1C=CC(=O)O1
InChIInChI=1S/C13H22O4/c1-10(14)13(2,16)9-5-3-4-6-11-7-8-12(15)17-11/h7-8,10-11,14,16H,3-6,9H2,1-2H3/t10?,11-,13?/m0/s1
InChIKeyQLCNGDGKEPRQMG-AKJDGMEZSA-N
XLogP1.55
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 51.55
H-Bond Donors ≤ 52
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-(6,7-dihydroxy-6-methyloctyl)-2H-furan-5-one?
The IUPAC name of (2S)-2-(6,7-dihydroxy-6-methyloctyl)-2H-furan-5-one (CID 139588009) is (2S)-2-(6,7-dihydroxy-6-methyloctyl)-2H-furan-5-one.
What is the SMILES notation for (2S)-2-(6,7-dihydroxy-6-methyloctyl)-2H-furan-5-one?
The canonical SMILES for (2S)-2-(6,7-dihydroxy-6-methyloctyl)-2H-furan-5-one is CC(O)C(C)(O)CCCCC[C@H]1C=CC(=O)O1.
What is the InChIKey of (2S)-2-(6,7-dihydroxy-6-methyloctyl)-2H-furan-5-one?
The InChIKey is QLCNGDGKEPRQMG-AKJDGMEZSA-N. The full InChI is InChI=1S/C13H22O4/c1-10(14)13(2,16)9-5-3-4-6-11-7-8-12(15)17-11/h7-8,10-11,14,16H,3-6,9H2,1-2H3/t10?,11-,13?/m0/s1.
What are the key properties of (2S)-2-(6,7-dihydroxy-6-methyloctyl)-2H-furan-5-one?
(2S)-2-(6,7-dihydroxy-6-methyloctyl)-2H-furan-5-one has a molecular weight of 242.31 g/mol, XLogP of 1.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(6,7-dihydroxy-6-methyloctyl)-2H-furan-5-one is sourced from PubChem (CID 139588009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).