5-hydroxy-2,2,8-trimethyl-8-(3-methylbut-2-enyl)-6-(2-methylpropanoyl)chromen-7-one

C21H28O4 — CID 10337575

IUPAC5-hydroxy-2,2,8-trimethyl-8-(3-methylbut-2-enyl)-6-(2-methylpropanoyl)chromen-7-one
SMILESCC(C)=CCC1(C)C(=O)C(C(=O)C(C)C)=C(O)C2=C1OC(C)(C)C=C2
InChIInChI=1S/C21H28O4/c1-12(2)8-11-21(7)18(24)15(16(22)13(3)4)17(23)14-9-10-20(5,6)25-19(14)21/h8-10,13,23H,11H2,1-7H3
InChIKeyIRGGCBUAOOSPAD-UHFFFAOYSA-N
MW344.45 g/mol
LogP4.59
Rot. Bonds4

About 5-hydroxy-2,2,8-trimethyl-8-(3-methylbut-2-enyl)-6-(2-methylpropanoyl)chromen-7-one

5-hydroxy-2,2,8-trimethyl-8-(3-methylbut-2-enyl)-6-(2-methylpropanoyl)chromen-7-one (PubChem CID 10337575) has the molecular formula C21H28O4 and a molecular weight of 344.45 g/mol. Its IUPAC name is 5-hydroxy-2,2,8-trimethyl-8-(3-methylbut-2-enyl)-6-(2-methylpropanoyl)chromen-7-one.

Molecular Properties

Compound Name5-hydroxy-2,2,8-trimethyl-8-(3-methylbut-2-enyl)-6-(2-methylpropanoyl)chromen-7-one
PubChem CID10337575
Molecular FormulaC21H28O4
Molecular Weight344.45 g/mol
Exact Mass344.20
IUPAC Name5-hydroxy-2,2,8-trimethyl-8-(3-methylbut-2-enyl)-6-(2-methylpropanoyl)chromen-7-one
SMILESCC(C)=CCC1(C)C(=O)C(C(=O)C(C)C)=C(O)C2=C1OC(C)(C)C=C2
InChIInChI=1S/C21H28O4/c1-12(2)8-11-21(7)18(24)15(16(22)13(3)4)17(23)14-9-10-20(5,6)25-19(14)21/h8-10,13,23H,11H2,1-7H3
InChIKeyIRGGCBUAOOSPAD-UHFFFAOYSA-N
XLogP4.59
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2,2,8-trimethyl-8-(3-methylbut-2-enyl)-6-(2-methylpropanoyl)chromen-7-one?
The IUPAC name of 5-hydroxy-2,2,8-trimethyl-8-(3-methylbut-2-enyl)-6-(2-methylpropanoyl)chromen-7-one (CID 10337575) is 5-hydroxy-2,2,8-trimethyl-8-(3-methylbut-2-enyl)-6-(2-methylpropanoyl)chromen-7-one.
What is the SMILES notation for 5-hydroxy-2,2,8-trimethyl-8-(3-methylbut-2-enyl)-6-(2-methylpropanoyl)chromen-7-one?
The canonical SMILES for 5-hydroxy-2,2,8-trimethyl-8-(3-methylbut-2-enyl)-6-(2-methylpropanoyl)chromen-7-one is CC(C)=CCC1(C)C(=O)C(C(=O)C(C)C)=C(O)C2=C1OC(C)(C)C=C2.
What is the InChIKey of 5-hydroxy-2,2,8-trimethyl-8-(3-methylbut-2-enyl)-6-(2-methylpropanoyl)chromen-7-one?
The InChIKey is IRGGCBUAOOSPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O4/c1-12(2)8-11-21(7)18(24)15(16(22)13(3)4)17(23)14-9-10-20(5,6)25-19(14)21/h8-10,13,23H,11H2,1-7H3.
What are the key properties of 5-hydroxy-2,2,8-trimethyl-8-(3-methylbut-2-enyl)-6-(2-methylpropanoyl)chromen-7-one?
5-hydroxy-2,2,8-trimethyl-8-(3-methylbut-2-enyl)-6-(2-methylpropanoyl)chromen-7-one has a molecular weight of 344.45 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2,2,8-trimethyl-8-(3-methylbut-2-enyl)-6-(2-methylpropanoyl)chromen-7-one is sourced from PubChem (CID 10337575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).