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

C17H14O6S — CID 139080571

IUPAC4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)-thiophen-3-ylmethyl]-6-methylpyran-2-one
SMILESCc1cc(O)c(C(c2ccsc2)c2c(O)cc(C)oc2=O)c(=O)o1
InChIInChI=1S/C17H14O6S/c1-8-5-11(18)14(16(20)22-8)13(10-3-4-24-7-10)15-12(19)6-9(2)23-17(15)21/h3-7,13,18-19H,1-2H3
InChIKeyUSKSOHBHGOIYFU-UHFFFAOYSA-N
MW346.36 g/mol
LogP2.86
Rot. Bonds3

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

4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)-thiophen-3-ylmethyl]-6-methylpyran-2-one (PubChem CID 139080571) 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-3-ylmethyl]-6-methylpyran-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)-thiophen-3-ylmethyl]-6-methylpyran-2-one
PubChem CID139080571
Molecular FormulaC17H14O6S
Molecular Weight346.36 g/mol
Exact Mass346.05
IUPAC Name4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)-thiophen-3-ylmethyl]-6-methylpyran-2-one
SMILESCc1cc(O)c(C(c2ccsc2)c2c(O)cc(C)oc2=O)c(=O)o1
InChIInChI=1S/C17H14O6S/c1-8-5-11(18)14(16(20)22-8)13(10-3-4-24-7-10)15-12(19)6-9(2)23-17(15)21/h3-7,13,18-19H,1-2H3
InChIKeyUSKSOHBHGOIYFU-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

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Related Compounds

4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)-thiophen-2-ylmethyl]-6-methylpyran-2-one
CID 54708571
6-[2-(3,4-dihydroxyphenyl)ethenyl]-3-[[6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-yl]-thiophen-3-ylmethyl]-4-hydroxypyran-2-one
CID 67659446
3-[(3,5-ditert-butyl-4-hydroxyphenyl)-(4-hydroxyphenyl)methyl]-4-hydroxy-6-methylpyran-2-one
CID 54704968
4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)-(4-phenylmethoxyphenyl)methyl]-6-methylpyran-2-one
CID 122372555
5-[(4-chlorophenyl)-(4-hydroxy-6-methyl-2-oxopyran-3-yl)methyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
CID 163201146
6-hydroxy-5-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)-pyridin-3-ylmethyl]-1,3-dimethylpyrimidine-2,4-dione
CID 163201135
2-[(S)-amino(thiophen-3-yl)methyl]benzene-1,3,5-triol;hydrochloride
CID 171217050
5-[(4-chlorophenyl)-(4-hydroxy-6-methyl-2-oxopyran-3-yl)methyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate;morpholin-4-ium
CID 163201145
4-hydroxy-3-[1-(4-methoxyphenyl)-2-nitroethyl]-6-methylpyran-2-one
CID 54682627
(3R)-3-thiophen-3-ylbutan-2-one
CID 90139651
3-[2-(4-bromothiophen-2-yl)acetyl]-4-hydroxy-6-methylpyran-2-one
CID 59938246
N-[1-(2,5-dimethylfuran-3-yl)ethyl]-1-thiophen-3-ylethanamine
CID 62091070

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)-thiophen-3-ylmethyl]-6-methylpyran-2-one?
The IUPAC name of 4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)-thiophen-3-ylmethyl]-6-methylpyran-2-one (CID 139080571) is 4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)-thiophen-3-ylmethyl]-6-methylpyran-2-one.
What is the SMILES notation for 4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)-thiophen-3-ylmethyl]-6-methylpyran-2-one?
The canonical SMILES for 4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)-thiophen-3-ylmethyl]-6-methylpyran-2-one is Cc1cc(O)c(C(c2ccsc2)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-3-ylmethyl]-6-methylpyran-2-one?
The InChIKey is USKSOHBHGOIYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O6S/c1-8-5-11(18)14(16(20)22-8)13(10-3-4-24-7-10)15-12(19)6-9(2)23-17(15)21/h3-7,13,18-19H,1-2H3.
What are the key properties of 4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)-thiophen-3-ylmethyl]-6-methylpyran-2-one?
4-hydroxy-3-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)-thiophen-3-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-3-ylmethyl]-6-methylpyran-2-one is sourced from PubChem (CID 139080571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).