4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enoyl]-6-methylpyran-2-one

C17H16O5 — CID 135789481

IUPAC4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enoyl]-6-methylpyran-2-one
SMILESCc1cc(O)c(C(=O)/C=C/c2cc(C)c(O)c(C)c2)c(=O)o1
InChIInChI=1S/C17H16O5/c1-9-6-12(7-10(2)16(9)20)4-5-13(18)15-14(19)8-11(3)22-17(15)21/h4-8,19-20H,1-3H3/b5-4+
InChIKeyJYISYEVRIKFJRM-SNAWJCMRSA-N
MW300.31 g/mol
LogP2.87
Rot. Bonds3

About 4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enoyl]-6-methylpyran-2-one

4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enoyl]-6-methylpyran-2-one (PubChem CID 135789481) has the molecular formula C17H16O5 and a molecular weight of 300.31 g/mol. Its IUPAC name is 4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enoyl]-6-methylpyran-2-one.

Molecular Properties

Compound Name4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enoyl]-6-methylpyran-2-one
PubChem CID135789481
Molecular FormulaC17H16O5
Molecular Weight300.31 g/mol
Exact Mass300.10
IUPAC Name4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enoyl]-6-methylpyran-2-one
SMILESCc1cc(O)c(C(=O)/C=C/c2cc(C)c(O)c(C)c2)c(=O)o1
InChIInChI=1S/C17H16O5/c1-9-6-12(7-10(2)16(9)20)4-5-13(18)15-14(19)8-11(3)22-17(15)21/h4-8,19-20H,1-3H3/b5-4+
InChIKeyJYISYEVRIKFJRM-SNAWJCMRSA-N
XLogP2.87
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enoyl]-6-methylpyran-2-one?
The IUPAC name of 4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enoyl]-6-methylpyran-2-one (CID 135789481) is 4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enoyl]-6-methylpyran-2-one.
What is the SMILES notation for 4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enoyl]-6-methylpyran-2-one?
The canonical SMILES for 4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enoyl]-6-methylpyran-2-one is Cc1cc(O)c(C(=O)/C=C/c2cc(C)c(O)c(C)c2)c(=O)o1.
What is the InChIKey of 4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enoyl]-6-methylpyran-2-one?
The InChIKey is JYISYEVRIKFJRM-SNAWJCMRSA-N. The full InChI is InChI=1S/C17H16O5/c1-9-6-12(7-10(2)16(9)20)4-5-13(18)15-14(19)8-11(3)22-17(15)21/h4-8,19-20H,1-3H3/b5-4+.
What are the key properties of 4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enoyl]-6-methylpyran-2-one?
4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enoyl]-6-methylpyran-2-one has a molecular weight of 300.31 g/mol, XLogP of 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(E)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enoyl]-6-methylpyran-2-one is sourced from PubChem (CID 135789481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).