(5S)-5-hydroxy-5-(7-hydroxy-6-methyloctyl)furan-2-one

C13H22O4 — CID 54547353

IUPAC(5S)-5-hydroxy-5-(7-hydroxy-6-methyloctyl)furan-2-one
SMILESCC(O)C(C)CCCCC[C@@]1(O)C=CC(=O)O1
InChIInChI=1S/C13H22O4/c1-10(11(2)14)6-4-3-5-8-13(16)9-7-12(15)17-13/h7,9-11,14,16H,3-6,8H2,1-2H3/t10?,11?,13-/m0/s1
InChIKeyZHLHWTQFJYXWBZ-XIVSLSHWSA-N
MW242.31 g/mol
LogP1.76
Rot. Bonds7

About (5S)-5-hydroxy-5-(7-hydroxy-6-methyloctyl)furan-2-one

(5S)-5-hydroxy-5-(7-hydroxy-6-methyloctyl)furan-2-one (PubChem CID 54547353) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is (5S)-5-hydroxy-5-(7-hydroxy-6-methyloctyl)furan-2-one.

Molecular Properties

Compound Name(5S)-5-hydroxy-5-(7-hydroxy-6-methyloctyl)furan-2-one
PubChem CID54547353
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name(5S)-5-hydroxy-5-(7-hydroxy-6-methyloctyl)furan-2-one
SMILESCC(O)C(C)CCCCC[C@@]1(O)C=CC(=O)O1
InChIInChI=1S/C13H22O4/c1-10(11(2)14)6-4-3-5-8-13(16)9-7-12(15)17-13/h7,9-11,14,16H,3-6,8H2,1-2H3/t10?,11?,13-/m0/s1
InChIKeyZHLHWTQFJYXWBZ-XIVSLSHWSA-N
XLogP1.76
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 ≤ 51.76
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 (5S)-5-hydroxy-5-(7-hydroxy-6-methyloctyl)furan-2-one?
The IUPAC name of (5S)-5-hydroxy-5-(7-hydroxy-6-methyloctyl)furan-2-one (CID 54547353) is (5S)-5-hydroxy-5-(7-hydroxy-6-methyloctyl)furan-2-one.
What is the SMILES notation for (5S)-5-hydroxy-5-(7-hydroxy-6-methyloctyl)furan-2-one?
The canonical SMILES for (5S)-5-hydroxy-5-(7-hydroxy-6-methyloctyl)furan-2-one is CC(O)C(C)CCCCC[C@@]1(O)C=CC(=O)O1.
What is the InChIKey of (5S)-5-hydroxy-5-(7-hydroxy-6-methyloctyl)furan-2-one?
The InChIKey is ZHLHWTQFJYXWBZ-XIVSLSHWSA-N. The full InChI is InChI=1S/C13H22O4/c1-10(11(2)14)6-4-3-5-8-13(16)9-7-12(15)17-13/h7,9-11,14,16H,3-6,8H2,1-2H3/t10?,11?,13-/m0/s1.
What are the key properties of (5S)-5-hydroxy-5-(7-hydroxy-6-methyloctyl)furan-2-one?
(5S)-5-hydroxy-5-(7-hydroxy-6-methyloctyl)furan-2-one has a molecular weight of 242.31 g/mol, XLogP of 1.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-hydroxy-5-(7-hydroxy-6-methyloctyl)furan-2-one is sourced from PubChem (CID 54547353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).