4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)-thiophen-2-ylmethyl]-6-methylpyran-2-one

C17H14O6S — CID 54708571

IUPAC4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)-thiophen-2-ylmethyl]-6-methylpyran-2-one
SMILESCc1cc(O)c(C(c2cccs2)c2c(O)cc(C)oc2=O)c(=O)o1
InChIInChI=1S/C17H14O6S/c1-8-6-10(18)13(16(20)22-8)15(12-4-3-5-24-12)14-11(19)7-9(2)23-17(14)21/h3-7,15,18-19H,1-2H3
InChIKeyAVVGZGCSDKOZFR-UHFFFAOYSA-N
MW346.36 g/mol
LogP2.86
Rot. Bonds3

About 4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)-thiophen-2-ylmethyl]-6-methylpyran-2-one

4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)-thiophen-2-ylmethyl]-6-methylpyran-2-one (PubChem CID 54708571) has the molecular formula C17H14O6S and a molecular weight of 346.36 g/mol. Its IUPAC name is 4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)-thiophen-2-ylmethyl]-6-methylpyran-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)-thiophen-2-ylmethyl]-6-methylpyran-2-one
PubChem CID54708571
Molecular FormulaC17H14O6S
Molecular Weight346.36 g/mol
Exact Mass346.05
IUPAC Name4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)-thiophen-2-ylmethyl]-6-methylpyran-2-one
SMILESCc1cc(O)c(C(c2cccs2)c2c(O)cc(C)oc2=O)c(=O)o1
InChIInChI=1S/C17H14O6S/c1-8-6-10(18)13(16(20)22-8)15(12-4-3-5-24-12)14-11(19)7-9(2)23-17(14)21/h3-7,15,18-19H,1-2H3
InChIKeyAVVGZGCSDKOZFR-UHFFFAOYSA-N
XLogP2.86
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)-thiophen-2-ylmethyl]-6-methylpyran-2-one with MolForge

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Related Compounds

4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)-(3-hydroxyphenyl)methyl]-6-methylpyran-2-one
CID 54677203
4-hydroxy-6-methyl-3-(1-phenylethyl)pyran-2-one
CID 54720674
3-[(3,5-ditert-butyl-4-hydroxyphenyl)-(4-hydroxyphenyl)methyl]-4-hydroxy-6-methylpyran-2-one
CID 54704968
2-methyl-3-[(2-methyl-1H-indol-3-yl)-thiophen-2-ylmethyl]-1H-indole
CID 5013748
5-[(4-chlorophenyl)-(4-hydroxy-6-methyl-2-oxopyran-3-yl)methyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
CID 163201146
3-[cyclopropyl(thiophen-2-yl)methyl]-4-hydroxy-6-[1-(4-methylphenyl)butan-2-yl]pyran-2-one
CID 54726756
2-[(2-hydroxy-3,5-dimethylphenyl)-thiophen-2-ylmethyl]-4,6-dimethylphenol
CID 19351800
4-hydroxy-6-methyl-3-[2-(2-methylthiophen-3-yl)acetyl]pyran-2-one
CID 54710132
4-hydroxy-6-methyl-3-[2-(3-methylthiophen-2-yl)acetyl]pyran-2-one
CID 54693244
thiophen-2-yl-(2,4,5-trimethylfuran-3-yl)methanol
CID 65153315
3-[chloro(thiophen-2-yl)methyl]-2,4,5-trimethylfuran
CID 65152525
4-hydroxy-6-methyl-2-oxopyran-3-carbaldehyde
CID 135399133

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)-thiophen-2-ylmethyl]-6-methylpyran-2-one?
The IUPAC name of 4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)-thiophen-2-ylmethyl]-6-methylpyran-2-one (CID 54708571) is 4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)-thiophen-2-ylmethyl]-6-methylpyran-2-one.
What is the SMILES notation for 4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)-thiophen-2-ylmethyl]-6-methylpyran-2-one?
The canonical SMILES for 4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)-thiophen-2-ylmethyl]-6-methylpyran-2-one is Cc1cc(O)c(C(c2cccs2)c2c(O)cc(C)oc2=O)c(=O)o1.
What is the InChIKey of 4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)-thiophen-2-ylmethyl]-6-methylpyran-2-one?
The InChIKey is AVVGZGCSDKOZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O6S/c1-8-6-10(18)13(16(20)22-8)15(12-4-3-5-24-12)14-11(19)7-9(2)23-17(14)21/h3-7,15,18-19H,1-2H3.
What are the key properties of 4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)-thiophen-2-ylmethyl]-6-methylpyran-2-one?
4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)-thiophen-2-ylmethyl]-6-methylpyran-2-one has a molecular weight of 346.36 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)-thiophen-2-ylmethyl]-6-methylpyran-2-one is sourced from PubChem (CID 54708571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).