4-hydroxy-6-[(2S)-2-hydroxy-3-methylpentyl]-3,5-dimethylpyran-2-one

C13H20O4 — CID 170989871

IUPAC4-hydroxy-6-[(2S)-2-hydroxy-3-methylpentyl]-3,5-dimethylpyran-2-one
SMILESCCC(C)[C@@H](O)Cc1oc(=O)c(C)c(O)c1C
InChIInChI=1S/C13H20O4/c1-5-7(2)10(14)6-11-8(3)12(15)9(4)13(16)17-11/h7,10,14-15H,5-6H2,1-4H3/t7?,10-/m0/s1
InChIKeyJWWCCRBFCJVNBS-MHPPCMCBSA-N
MW240.30 g/mol
LogP1.91
Rot. Bonds4

About 4-hydroxy-6-[(2S)-2-hydroxy-3-methylpentyl]-3,5-dimethylpyran-2-one

4-hydroxy-6-[(2S)-2-hydroxy-3-methylpentyl]-3,5-dimethylpyran-2-one (PubChem CID 170989871) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is 4-hydroxy-6-[(2S)-2-hydroxy-3-methylpentyl]-3,5-dimethylpyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-[(2S)-2-hydroxy-3-methylpentyl]-3,5-dimethylpyran-2-one
PubChem CID170989871
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name4-hydroxy-6-[(2S)-2-hydroxy-3-methylpentyl]-3,5-dimethylpyran-2-one
SMILESCCC(C)[C@@H](O)Cc1oc(=O)c(C)c(O)c1C
InChIInChI=1S/C13H20O4/c1-5-7(2)10(14)6-11-8(3)12(15)9(4)13(16)17-11/h7,10,14-15H,5-6H2,1-4H3/t7?,10-/m0/s1
InChIKeyJWWCCRBFCJVNBS-MHPPCMCBSA-N
XLogP1.91
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-[(2S)-2-hydroxy-3-methylpentyl]-3,5-dimethylpyran-2-one?
The IUPAC name of 4-hydroxy-6-[(2S)-2-hydroxy-3-methylpentyl]-3,5-dimethylpyran-2-one (CID 170989871) is 4-hydroxy-6-[(2S)-2-hydroxy-3-methylpentyl]-3,5-dimethylpyran-2-one.
What is the SMILES notation for 4-hydroxy-6-[(2S)-2-hydroxy-3-methylpentyl]-3,5-dimethylpyran-2-one?
The canonical SMILES for 4-hydroxy-6-[(2S)-2-hydroxy-3-methylpentyl]-3,5-dimethylpyran-2-one is CCC(C)[C@@H](O)Cc1oc(=O)c(C)c(O)c1C.
What is the InChIKey of 4-hydroxy-6-[(2S)-2-hydroxy-3-methylpentyl]-3,5-dimethylpyran-2-one?
The InChIKey is JWWCCRBFCJVNBS-MHPPCMCBSA-N. The full InChI is InChI=1S/C13H20O4/c1-5-7(2)10(14)6-11-8(3)12(15)9(4)13(16)17-11/h7,10,14-15H,5-6H2,1-4H3/t7?,10-/m0/s1.
What are the key properties of 4-hydroxy-6-[(2S)-2-hydroxy-3-methylpentyl]-3,5-dimethylpyran-2-one?
4-hydroxy-6-[(2S)-2-hydroxy-3-methylpentyl]-3,5-dimethylpyran-2-one has a molecular weight of 240.30 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-[(2S)-2-hydroxy-3-methylpentyl]-3,5-dimethylpyran-2-one is sourced from PubChem (CID 170989871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).