8-hydroxy-6-methoxy-7-(3-methylbut-2-enoxy)chromen-2-one

C15H16O5 — CID 644959

IUPAC8-hydroxy-6-methoxy-7-(3-methylbut-2-enoxy)chromen-2-one
SMILESCOc1cc2ccc(=O)oc2c(O)c1OCC=C(C)C
InChIInChI=1S/C15H16O5/c1-9(2)6-7-19-15-11(18-3)8-10-4-5-12(16)20-14(10)13(15)17/h4-6,8,17H,7H2,1-3H3
InChIKeyQJZRVRVZRIXGMR-UHFFFAOYSA-N
MW276.29 g/mol
LogP2.85
Rot. Bonds4

About 8-hydroxy-6-methoxy-7-(3-methylbut-2-enoxy)chromen-2-one

8-hydroxy-6-methoxy-7-(3-methylbut-2-enoxy)chromen-2-one (PubChem CID 644959) has the molecular formula C15H16O5 and a molecular weight of 276.29 g/mol. Its IUPAC name is 8-hydroxy-6-methoxy-7-(3-methylbut-2-enoxy)chromen-2-one.

Molecular Properties

Compound Name8-hydroxy-6-methoxy-7-(3-methylbut-2-enoxy)chromen-2-one
PubChem CID644959
Molecular FormulaC15H16O5
Molecular Weight276.29 g/mol
Exact Mass276.10
IUPAC Name8-hydroxy-6-methoxy-7-(3-methylbut-2-enoxy)chromen-2-one
SMILESCOc1cc2ccc(=O)oc2c(O)c1OCC=C(C)C
InChIInChI=1S/C15H16O5/c1-9(2)6-7-19-15-11(18-3)8-10-4-5-12(16)20-14(10)13(15)17/h4-6,8,17H,7H2,1-3H3
InChIKeyQJZRVRVZRIXGMR-UHFFFAOYSA-N
XLogP2.85
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-6-methoxy-7-(3-methylbut-2-enoxy)chromen-2-one?
The IUPAC name of 8-hydroxy-6-methoxy-7-(3-methylbut-2-enoxy)chromen-2-one (CID 644959) is 8-hydroxy-6-methoxy-7-(3-methylbut-2-enoxy)chromen-2-one.
What is the SMILES notation for 8-hydroxy-6-methoxy-7-(3-methylbut-2-enoxy)chromen-2-one?
The canonical SMILES for 8-hydroxy-6-methoxy-7-(3-methylbut-2-enoxy)chromen-2-one is COc1cc2ccc(=O)oc2c(O)c1OCC=C(C)C.
What is the InChIKey of 8-hydroxy-6-methoxy-7-(3-methylbut-2-enoxy)chromen-2-one?
The InChIKey is QJZRVRVZRIXGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O5/c1-9(2)6-7-19-15-11(18-3)8-10-4-5-12(16)20-14(10)13(15)17/h4-6,8,17H,7H2,1-3H3.
What are the key properties of 8-hydroxy-6-methoxy-7-(3-methylbut-2-enoxy)chromen-2-one?
8-hydroxy-6-methoxy-7-(3-methylbut-2-enoxy)chromen-2-one has a molecular weight of 276.29 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-6-methoxy-7-(3-methylbut-2-enoxy)chromen-2-one is sourced from PubChem (CID 644959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).