5-hydroxy-2-[2-[5-(hydroxymethyl)thiophen-2-yl]ethyl]-2-propan-2-yl-3H-pyran-6-one

C15H20O4S — CID 154235232

IUPAC5-hydroxy-2-[2-[5-(hydroxymethyl)thiophen-2-yl]ethyl]-2-propan-2-yl-3H-pyran-6-one
SMILESCC(C)C1(CCc2ccc(CO)s2)CC=C(O)C(=O)O1
InChIInChI=1S/C15H20O4S/c1-10(2)15(8-6-13(17)14(18)19-15)7-5-11-3-4-12(9-16)20-11/h3-4,6,10,16-17H,5,7-9H2,1-2H3
InChIKeyLPZBJGZKHDCTBV-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.96
Rot. Bonds5

About 5-hydroxy-2-[2-[5-(hydroxymethyl)thiophen-2-yl]ethyl]-2-propan-2-yl-3H-pyran-6-one

5-hydroxy-2-[2-[5-(hydroxymethyl)thiophen-2-yl]ethyl]-2-propan-2-yl-3H-pyran-6-one (PubChem CID 154235232) has the molecular formula C15H20O4S and a molecular weight of 296.39 g/mol. Its IUPAC name is 5-hydroxy-2-[2-[5-(hydroxymethyl)thiophen-2-yl]ethyl]-2-propan-2-yl-3H-pyran-6-one.

Molecular Properties

Compound Name5-hydroxy-2-[2-[5-(hydroxymethyl)thiophen-2-yl]ethyl]-2-propan-2-yl-3H-pyran-6-one
PubChem CID154235232
Molecular FormulaC15H20O4S
Molecular Weight296.39 g/mol
Exact Mass296.11
IUPAC Name5-hydroxy-2-[2-[5-(hydroxymethyl)thiophen-2-yl]ethyl]-2-propan-2-yl-3H-pyran-6-one
SMILESCC(C)C1(CCc2ccc(CO)s2)CC=C(O)C(=O)O1
InChIInChI=1S/C15H20O4S/c1-10(2)15(8-6-13(17)14(18)19-15)7-5-11-3-4-12(9-16)20-11/h3-4,6,10,16-17H,5,7-9H2,1-2H3
InChIKeyLPZBJGZKHDCTBV-UHFFFAOYSA-N
XLogP2.96
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-[2-[5-(hydroxymethyl)thiophen-2-yl]ethyl]-2-propan-2-yl-3H-pyran-6-one?
The IUPAC name of 5-hydroxy-2-[2-[5-(hydroxymethyl)thiophen-2-yl]ethyl]-2-propan-2-yl-3H-pyran-6-one (CID 154235232) is 5-hydroxy-2-[2-[5-(hydroxymethyl)thiophen-2-yl]ethyl]-2-propan-2-yl-3H-pyran-6-one.
What is the SMILES notation for 5-hydroxy-2-[2-[5-(hydroxymethyl)thiophen-2-yl]ethyl]-2-propan-2-yl-3H-pyran-6-one?
The canonical SMILES for 5-hydroxy-2-[2-[5-(hydroxymethyl)thiophen-2-yl]ethyl]-2-propan-2-yl-3H-pyran-6-one is CC(C)C1(CCc2ccc(CO)s2)CC=C(O)C(=O)O1.
What is the InChIKey of 5-hydroxy-2-[2-[5-(hydroxymethyl)thiophen-2-yl]ethyl]-2-propan-2-yl-3H-pyran-6-one?
The InChIKey is LPZBJGZKHDCTBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4S/c1-10(2)15(8-6-13(17)14(18)19-15)7-5-11-3-4-12(9-16)20-11/h3-4,6,10,16-17H,5,7-9H2,1-2H3.
What are the key properties of 5-hydroxy-2-[2-[5-(hydroxymethyl)thiophen-2-yl]ethyl]-2-propan-2-yl-3H-pyran-6-one?
5-hydroxy-2-[2-[5-(hydroxymethyl)thiophen-2-yl]ethyl]-2-propan-2-yl-3H-pyran-6-one has a molecular weight of 296.39 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-[2-[5-(hydroxymethyl)thiophen-2-yl]ethyl]-2-propan-2-yl-3H-pyran-6-one is sourced from PubChem (CID 154235232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).