4-hydroxy-3-[(E)-3-(2-hydroxy-3-methoxyphenyl)prop-2-enoyl]-6-methylpyran-2-one

C16H14O6 — CID 135400437

IUPAC4-hydroxy-3-[(E)-3-(2-hydroxy-3-methoxyphenyl)prop-2-enoyl]-6-methylpyran-2-one
SMILESCOc1cccc(/C=C/C(=O)c2c(O)cc(C)oc2=O)c1O
InChIInChI=1S/C16H14O6/c1-9-8-12(18)14(16(20)22-9)11(17)7-6-10-4-3-5-13(21-2)15(10)19/h3-8,18-19H,1-2H3/b7-6+
InChIKeySSDQHOMLUVVACD-VOTSOKGWSA-N
MW302.28 g/mol
LogP2.26
Rot. Bonds4

About 4-hydroxy-3-[(E)-3-(2-hydroxy-3-methoxyphenyl)prop-2-enoyl]-6-methylpyran-2-one

4-hydroxy-3-[(E)-3-(2-hydroxy-3-methoxyphenyl)prop-2-enoyl]-6-methylpyran-2-one (PubChem CID 135400437) has the molecular formula C16H14O6 and a molecular weight of 302.28 g/mol. Its IUPAC name is 4-hydroxy-3-[(E)-3-(2-hydroxy-3-methoxyphenyl)prop-2-enoyl]-6-methylpyran-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[(E)-3-(2-hydroxy-3-methoxyphenyl)prop-2-enoyl]-6-methylpyran-2-one
PubChem CID135400437
Molecular FormulaC16H14O6
Molecular Weight302.28 g/mol
Exact Mass302.08
IUPAC Name4-hydroxy-3-[(E)-3-(2-hydroxy-3-methoxyphenyl)prop-2-enoyl]-6-methylpyran-2-one
SMILESCOc1cccc(/C=C/C(=O)c2c(O)cc(C)oc2=O)c1O
InChIInChI=1S/C16H14O6/c1-9-8-12(18)14(16(20)22-9)11(17)7-6-10-4-3-5-13(21-2)15(10)19/h3-8,18-19H,1-2H3/b7-6+
InChIKeySSDQHOMLUVVACD-VOTSOKGWSA-N
XLogP2.26
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[3-(2,3-dimethoxyphenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 135520926
4-hydroxy-6-methyl-3-[(E)-3-(2-phenylmethoxyphenyl)prop-2-enoyl]pyran-2-one
CID 135708428
4-hydroxy-6-methyl-3-[(E)-3-(2-prop-2-enoxyphenyl)prop-2-enoyl]pyran-2-one
CID 135677198
3-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 135405991
3-[3-(3-chlorophenyl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 139993666
4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enoyl]-6-methylpyran-2-one
CID 135789481
(E)-3-(2-hydroxy-3-methoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 44791583
4-hydroxy-6-methyl-3-[(E)-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enoyl]pyran-2-one
CID 135621894
4-hydroxy-6-methyl-3-[(Z)-3-quinolin-4-ylprop-2-enoyl]pyran-2-one
CID 136866903
methyl 2-[[3-[(E)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)-3-oxoprop-1-enyl]benzoyl]amino]acetate
CID 135442659
4-hydroxy-6-methyl-3-[3-(4-methylsulfonylphenyl)prop-2-enoyl]pyran-2-one
CID 136647119
ethane;4-hydroxy-6-methyl-3-[(2E,4E)-5-phenylpenta-2,4-dienoyl]pyran-2-one
CID 143583119

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(E)-3-(2-hydroxy-3-methoxyphenyl)prop-2-enoyl]-6-methylpyran-2-one?
The IUPAC name of 4-hydroxy-3-[(E)-3-(2-hydroxy-3-methoxyphenyl)prop-2-enoyl]-6-methylpyran-2-one (CID 135400437) is 4-hydroxy-3-[(E)-3-(2-hydroxy-3-methoxyphenyl)prop-2-enoyl]-6-methylpyran-2-one.
What is the SMILES notation for 4-hydroxy-3-[(E)-3-(2-hydroxy-3-methoxyphenyl)prop-2-enoyl]-6-methylpyran-2-one?
The canonical SMILES for 4-hydroxy-3-[(E)-3-(2-hydroxy-3-methoxyphenyl)prop-2-enoyl]-6-methylpyran-2-one is COc1cccc(/C=C/C(=O)c2c(O)cc(C)oc2=O)c1O.
What is the InChIKey of 4-hydroxy-3-[(E)-3-(2-hydroxy-3-methoxyphenyl)prop-2-enoyl]-6-methylpyran-2-one?
The InChIKey is SSDQHOMLUVVACD-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H14O6/c1-9-8-12(18)14(16(20)22-9)11(17)7-6-10-4-3-5-13(21-2)15(10)19/h3-8,18-19H,1-2H3/b7-6+.
What are the key properties of 4-hydroxy-3-[(E)-3-(2-hydroxy-3-methoxyphenyl)prop-2-enoyl]-6-methylpyran-2-one?
4-hydroxy-3-[(E)-3-(2-hydroxy-3-methoxyphenyl)prop-2-enoyl]-6-methylpyran-2-one has a molecular weight of 302.28 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(E)-3-(2-hydroxy-3-methoxyphenyl)prop-2-enoyl]-6-methylpyran-2-one is sourced from PubChem (CID 135400437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).