3-(3-cyclohexyl-3-hydroxypropanoyl)-4-hydroxy-6-methylpyran-2-one

C15H20O5 — CID 153315854

IUPAC3-(3-cyclohexyl-3-hydroxypropanoyl)-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(C(=O)CC(O)C2CCCCC2)c(=O)o1
InChIInChI=1S/C15H20O5/c1-9-7-12(17)14(15(19)20-9)13(18)8-11(16)10-5-3-2-4-6-10/h7,10-11,16-17H,2-6,8H2,1H3
InChIKeyOUOQAYYPPJBMDJ-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.17
Rot. Bonds4

About 3-(3-cyclohexyl-3-hydroxypropanoyl)-4-hydroxy-6-methylpyran-2-one

3-(3-cyclohexyl-3-hydroxypropanoyl)-4-hydroxy-6-methylpyran-2-one (PubChem CID 153315854) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is 3-(3-cyclohexyl-3-hydroxypropanoyl)-4-hydroxy-6-methylpyran-2-one.

Molecular Properties

Compound Name3-(3-cyclohexyl-3-hydroxypropanoyl)-4-hydroxy-6-methylpyran-2-one
PubChem CID153315854
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name3-(3-cyclohexyl-3-hydroxypropanoyl)-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(C(=O)CC(O)C2CCCCC2)c(=O)o1
InChIInChI=1S/C15H20O5/c1-9-7-12(17)14(15(19)20-9)13(18)8-11(16)10-5-3-2-4-6-10/h7,10-11,16-17H,2-6,8H2,1H3
InChIKeyOUOQAYYPPJBMDJ-UHFFFAOYSA-N
XLogP2.17
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-cyclohexyl-3-hydroxypropanoyl)-4-hydroxy-6-methylpyran-2-one?
The IUPAC name of 3-(3-cyclohexyl-3-hydroxypropanoyl)-4-hydroxy-6-methylpyran-2-one (CID 153315854) is 3-(3-cyclohexyl-3-hydroxypropanoyl)-4-hydroxy-6-methylpyran-2-one.
What is the SMILES notation for 3-(3-cyclohexyl-3-hydroxypropanoyl)-4-hydroxy-6-methylpyran-2-one?
The canonical SMILES for 3-(3-cyclohexyl-3-hydroxypropanoyl)-4-hydroxy-6-methylpyran-2-one is Cc1cc(O)c(C(=O)CC(O)C2CCCCC2)c(=O)o1.
What is the InChIKey of 3-(3-cyclohexyl-3-hydroxypropanoyl)-4-hydroxy-6-methylpyran-2-one?
The InChIKey is OUOQAYYPPJBMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5/c1-9-7-12(17)14(15(19)20-9)13(18)8-11(16)10-5-3-2-4-6-10/h7,10-11,16-17H,2-6,8H2,1H3.
What are the key properties of 3-(3-cyclohexyl-3-hydroxypropanoyl)-4-hydroxy-6-methylpyran-2-one?
3-(3-cyclohexyl-3-hydroxypropanoyl)-4-hydroxy-6-methylpyran-2-one has a molecular weight of 280.32 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyclohexyl-3-hydroxypropanoyl)-4-hydroxy-6-methylpyran-2-one is sourced from PubChem (CID 153315854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).