(2S)-2-[(2S,4S)-2-hydroxy-4-methoxynonyl]-2,3-dihydropyran-6-one

C15H26O4 — CID 53231439

IUPAC(2S)-2-[(2S,4S)-2-hydroxy-4-methoxynonyl]-2,3-dihydropyran-6-one
SMILESCCCCC[C@@H](C[C@H](O)C[C@@H]1CC=CC(=O)O1)OC
InChIInChI=1S/C15H26O4/c1-3-4-5-7-13(18-2)10-12(16)11-14-8-6-9-15(17)19-14/h6,9,12-14,16H,3-5,7-8,10-11H2,1-2H3/t12-,13-,14-/m0/s1
InChIKeyJJFJQEIHTAJVJL-IHRRRGAJSA-N
MW270.37 g/mol
LogP2.59
Rot. Bonds9

About (2S)-2-[(2S,4S)-2-hydroxy-4-methoxynonyl]-2,3-dihydropyran-6-one

(2S)-2-[(2S,4S)-2-hydroxy-4-methoxynonyl]-2,3-dihydropyran-6-one (PubChem CID 53231439) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is (2S)-2-[(2S,4S)-2-hydroxy-4-methoxynonyl]-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2S)-2-[(2S,4S)-2-hydroxy-4-methoxynonyl]-2,3-dihydropyran-6-one
PubChem CID53231439
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Name(2S)-2-[(2S,4S)-2-hydroxy-4-methoxynonyl]-2,3-dihydropyran-6-one
SMILESCCCCC[C@@H](C[C@H](O)C[C@@H]1CC=CC(=O)O1)OC
InChIInChI=1S/C15H26O4/c1-3-4-5-7-13(18-2)10-12(16)11-14-8-6-9-15(17)19-14/h6,9,12-14,16H,3-5,7-8,10-11H2,1-2H3/t12-,13-,14-/m0/s1
InChIKeyJJFJQEIHTAJVJL-IHRRRGAJSA-N
XLogP2.59
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 52.59
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-[(2S,4S)-2-hydroxy-4-methoxynonyl]-2,3-dihydropyran-6-one?
The IUPAC name of (2S)-2-[(2S,4S)-2-hydroxy-4-methoxynonyl]-2,3-dihydropyran-6-one (CID 53231439) is (2S)-2-[(2S,4S)-2-hydroxy-4-methoxynonyl]-2,3-dihydropyran-6-one.
What is the SMILES notation for (2S)-2-[(2S,4S)-2-hydroxy-4-methoxynonyl]-2,3-dihydropyran-6-one?
The canonical SMILES for (2S)-2-[(2S,4S)-2-hydroxy-4-methoxynonyl]-2,3-dihydropyran-6-one is CCCCC[C@@H](C[C@H](O)C[C@@H]1CC=CC(=O)O1)OC.
What is the InChIKey of (2S)-2-[(2S,4S)-2-hydroxy-4-methoxynonyl]-2,3-dihydropyran-6-one?
The InChIKey is JJFJQEIHTAJVJL-IHRRRGAJSA-N. The full InChI is InChI=1S/C15H26O4/c1-3-4-5-7-13(18-2)10-12(16)11-14-8-6-9-15(17)19-14/h6,9,12-14,16H,3-5,7-8,10-11H2,1-2H3/t12-,13-,14-/m0/s1.
What are the key properties of (2S)-2-[(2S,4S)-2-hydroxy-4-methoxynonyl]-2,3-dihydropyran-6-one?
(2S)-2-[(2S,4S)-2-hydroxy-4-methoxynonyl]-2,3-dihydropyran-6-one has a molecular weight of 270.37 g/mol, XLogP of 2.59, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S,4S)-2-hydroxy-4-methoxynonyl]-2,3-dihydropyran-6-one is sourced from PubChem (CID 53231439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).