2-[4,6-dihydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-6-hydroxy-1-benzofuran-3-one

C20H20O6 — CID 15060135

IUPAC2-[4,6-dihydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-6-hydroxy-1-benzofuran-3-one
SMILESCOc1c(CC=C(C)C)c(O)cc(O)c1C1Oc2cc(O)ccc2C1=O
InChIInChI=1S/C20H20O6/c1-10(2)4-6-12-14(22)9-15(23)17(19(12)25-3)20-18(24)13-7-5-11(21)8-16(13)26-20/h4-5,7-9,20-23H,6H2,1-3H3
InChIKeyWLDXQYSLYHUZTM-UHFFFAOYSA-N
MW356.37 g/mol
LogP3.64
Rot. Bonds4

About 2-[4,6-dihydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-6-hydroxy-1-benzofuran-3-one

2-[4,6-dihydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-6-hydroxy-1-benzofuran-3-one (PubChem CID 15060135) has the molecular formula C20H20O6 and a molecular weight of 356.37 g/mol. Its IUPAC name is 2-[4,6-dihydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-6-hydroxy-1-benzofuran-3-one.

Molecular Properties

Compound Name2-[4,6-dihydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-6-hydroxy-1-benzofuran-3-one
PubChem CID15060135
Molecular FormulaC20H20O6
Molecular Weight356.37 g/mol
Exact Mass356.13
IUPAC Name2-[4,6-dihydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-6-hydroxy-1-benzofuran-3-one
SMILESCOc1c(CC=C(C)C)c(O)cc(O)c1C1Oc2cc(O)ccc2C1=O
InChIInChI=1S/C20H20O6/c1-10(2)4-6-12-14(22)9-15(23)17(19(12)25-3)20-18(24)13-7-5-11(21)8-16(13)26-20/h4-5,7-9,20-23H,6H2,1-3H3
InChIKeyWLDXQYSLYHUZTM-UHFFFAOYSA-N
XLogP3.64
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Genistein
CID 5280961
2-Hydroxy-4-methoxybenzophenone
CID 4632
Octabenzone
CID 15797
Apigenin
CID 5280443
Naringenin
CID 439246
Formononetin
CID 5280378
Kaempferol
CID 5280863
Daidzein
CID 5281708
Puerarin
CID 5281807
Chrysin
CID 5281607
Ipriflavone
CID 3747
Usnic Acid
CID 5646

Frequently Asked Questions

What is the IUPAC name of 2-[4,6-dihydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-6-hydroxy-1-benzofuran-3-one?
The IUPAC name of 2-[4,6-dihydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-6-hydroxy-1-benzofuran-3-one (CID 15060135) is 2-[4,6-dihydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-6-hydroxy-1-benzofuran-3-one.
What is the SMILES notation for 2-[4,6-dihydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-6-hydroxy-1-benzofuran-3-one?
The canonical SMILES for 2-[4,6-dihydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-6-hydroxy-1-benzofuran-3-one is COc1c(CC=C(C)C)c(O)cc(O)c1C1Oc2cc(O)ccc2C1=O.
What is the InChIKey of 2-[4,6-dihydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-6-hydroxy-1-benzofuran-3-one?
The InChIKey is WLDXQYSLYHUZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O6/c1-10(2)4-6-12-14(22)9-15(23)17(19(12)25-3)20-18(24)13-7-5-11(21)8-16(13)26-20/h4-5,7-9,20-23H,6H2,1-3H3.
What are the key properties of 2-[4,6-dihydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-6-hydroxy-1-benzofuran-3-one?
2-[4,6-dihydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-6-hydroxy-1-benzofuran-3-one has a molecular weight of 356.37 g/mol, XLogP of 3.64, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,6-dihydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-6-hydroxy-1-benzofuran-3-one is sourced from PubChem (CID 15060135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).