3-hydroxy-6-(hydroxymethyl)-2-[(E)-2-(4-methoxyphenyl)ethenyl]pyran-4-one

C15H14O5 — CID 170558154

IUPAC3-hydroxy-6-(hydroxymethyl)-2-[(E)-2-(4-methoxyphenyl)ethenyl]pyran-4-one
SMILESCOc1ccc(/C=C/c2oc(CO)cc(=O)c2O)cc1
InChIInChI=1S/C15H14O5/c1-19-11-5-2-10(3-6-11)4-7-14-15(18)13(17)8-12(9-16)20-14/h2-8,16,18H,9H2,1H3/b7-4+
InChIKeyRQHVUXBWPSVAFW-QPJJXVBHSA-N
MW274.27 g/mol
LogP2.02
Rot. Bonds4

About 3-hydroxy-6-(hydroxymethyl)-2-[(E)-2-(4-methoxyphenyl)ethenyl]pyran-4-one

3-hydroxy-6-(hydroxymethyl)-2-[(E)-2-(4-methoxyphenyl)ethenyl]pyran-4-one (PubChem CID 170558154) has the molecular formula C15H14O5 and a molecular weight of 274.27 g/mol. Its IUPAC name is 3-hydroxy-6-(hydroxymethyl)-2-[(E)-2-(4-methoxyphenyl)ethenyl]pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-6-(hydroxymethyl)-2-[(E)-2-(4-methoxyphenyl)ethenyl]pyran-4-one
PubChem CID170558154
Molecular FormulaC15H14O5
Molecular Weight274.27 g/mol
Exact Mass274.08
IUPAC Name3-hydroxy-6-(hydroxymethyl)-2-[(E)-2-(4-methoxyphenyl)ethenyl]pyran-4-one
SMILESCOc1ccc(/C=C/c2oc(CO)cc(=O)c2O)cc1
InChIInChI=1S/C15H14O5/c1-19-11-5-2-10(3-6-11)4-7-14-15(18)13(17)8-12(9-16)20-14/h2-8,16,18H,9H2,1H3/b7-4+
InChIKeyRQHVUXBWPSVAFW-QPJJXVBHSA-N
XLogP2.02
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(4-tert-butylphenyl)ethenyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
CID 175490085
3-hydroxy-6-(hydroxymethyl)-2-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyran-4-one
CID 170558139
2-[(E)-2-(3-chlorophenyl)ethenyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
CID 170558147
2-hydroxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]cyclohepta-2,4,6-trien-1-one
CID 12681155
1-methoxy-4-[2-[4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 76573307
2-amino-5-[2-(4-methoxyphenyl)ethenyl]cyclohepta-2,4,6-trien-1-one
CID 71387303
2-[(3,5-dimethoxyphenyl)-[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]-3-hydroxy-6-(hydroxymethyl)pyran-4-one
CID 71825754
methane;3-methoxy-5-[(Z)-2-(4-methoxyphenyl)ethenyl]phenol;3-methoxy-5-[(E)-2-(4-methoxyphenyl)ethenyl]phenol
CID 159204290
1,3-dimethoxy-5-[2-(4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)ethenyl]benzene
CID 57369399
2-methoxy-6-[2-(4-methoxyphenyl)ethenyl]pyran-4-one
CID 85196120
3-hydroxy-6-(hydroxymethyl)-2-[(R)-(4-methoxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]pyran-4-one
CID 6958820
3-hydroxy-6-(hydroxymethyl)-2-[(S)-(4-methoxyphenyl)-(pyridin-1-ium-2-ylamino)methyl]pyran-4-one
CID 6958819

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6-(hydroxymethyl)-2-[(E)-2-(4-methoxyphenyl)ethenyl]pyran-4-one?
The IUPAC name of 3-hydroxy-6-(hydroxymethyl)-2-[(E)-2-(4-methoxyphenyl)ethenyl]pyran-4-one (CID 170558154) is 3-hydroxy-6-(hydroxymethyl)-2-[(E)-2-(4-methoxyphenyl)ethenyl]pyran-4-one.
What is the SMILES notation for 3-hydroxy-6-(hydroxymethyl)-2-[(E)-2-(4-methoxyphenyl)ethenyl]pyran-4-one?
The canonical SMILES for 3-hydroxy-6-(hydroxymethyl)-2-[(E)-2-(4-methoxyphenyl)ethenyl]pyran-4-one is COc1ccc(/C=C/c2oc(CO)cc(=O)c2O)cc1.
What is the InChIKey of 3-hydroxy-6-(hydroxymethyl)-2-[(E)-2-(4-methoxyphenyl)ethenyl]pyran-4-one?
The InChIKey is RQHVUXBWPSVAFW-QPJJXVBHSA-N. The full InChI is InChI=1S/C15H14O5/c1-19-11-5-2-10(3-6-11)4-7-14-15(18)13(17)8-12(9-16)20-14/h2-8,16,18H,9H2,1H3/b7-4+.
What are the key properties of 3-hydroxy-6-(hydroxymethyl)-2-[(E)-2-(4-methoxyphenyl)ethenyl]pyran-4-one?
3-hydroxy-6-(hydroxymethyl)-2-[(E)-2-(4-methoxyphenyl)ethenyl]pyran-4-one has a molecular weight of 274.27 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6-(hydroxymethyl)-2-[(E)-2-(4-methoxyphenyl)ethenyl]pyran-4-one is sourced from PubChem (CID 170558154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).