4,5-dimethoxy-7-(methoxymethoxy)-3H-2-benzofuran-1-one;7-hydroxy-4,5-dimethoxy-3H-2-benzofuran-1-one

C22H24O11 — CID 158313183

IUPAC4,5-dimethoxy-7-(methoxymethoxy)-3H-2-benzofuran-1-one;7-hydroxy-4,5-dimethoxy-3H-2-benzofuran-1-one
SMILESCOCOc1cc(OC)c(OC)c2c1C(=O)OC2.COc1cc(O)c2c(c1OC)COC2=O
InChIInChI=1S/C12H14O6.C10H10O5/c1-14-6-18-8-4-9(15-2)11(16-3)7-5-17-12(13)10(7)8;1-13-7-3-6(11)8-5(9(7)14-2)4-15-10(8)12/h4H,5-6H2,1-3H3;3,11H,4H2,1-2H3
InChIKeyGNXSMBWWTTZDPX-UHFFFAOYSA-N
MW464.42 g/mol
LogP2.44
Rot. Bonds7

About 4,5-dimethoxy-7-(methoxymethoxy)-3H-2-benzofuran-1-one;7-hydroxy-4,5-dimethoxy-3H-2-benzofuran-1-one

4,5-dimethoxy-7-(methoxymethoxy)-3H-2-benzofuran-1-one;7-hydroxy-4,5-dimethoxy-3H-2-benzofuran-1-one (PubChem CID 158313183) has the molecular formula C22H24O11 and a molecular weight of 464.42 g/mol. Its IUPAC name is 4,5-dimethoxy-7-(methoxymethoxy)-3H-2-benzofuran-1-one;7-hydroxy-4,5-dimethoxy-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name4,5-dimethoxy-7-(methoxymethoxy)-3H-2-benzofuran-1-one;7-hydroxy-4,5-dimethoxy-3H-2-benzofuran-1-one
PubChem CID158313183
Molecular FormulaC22H24O11
Molecular Weight464.42 g/mol
Exact Mass464.13
IUPAC Name4,5-dimethoxy-7-(methoxymethoxy)-3H-2-benzofuran-1-one;7-hydroxy-4,5-dimethoxy-3H-2-benzofuran-1-one
SMILESCOCOc1cc(OC)c(OC)c2c1C(=O)OC2.COc1cc(O)c2c(c1OC)COC2=O
InChIInChI=1S/C12H14O6.C10H10O5/c1-14-6-18-8-4-9(15-2)11(16-3)7-5-17-12(13)10(7)8;1-13-7-3-6(11)8-5(9(7)14-2)4-15-10(8)12/h4H,5-6H2,1-3H3;3,11H,4H2,1-2H3
InChIKeyGNXSMBWWTTZDPX-UHFFFAOYSA-N
XLogP2.44
TPSA128.21 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.42
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-7-(methoxymethoxy)-3H-2-benzofuran-1-one;7-hydroxy-4,5-dimethoxy-3H-2-benzofuran-1-one?
The IUPAC name of 4,5-dimethoxy-7-(methoxymethoxy)-3H-2-benzofuran-1-one;7-hydroxy-4,5-dimethoxy-3H-2-benzofuran-1-one (CID 158313183) is 4,5-dimethoxy-7-(methoxymethoxy)-3H-2-benzofuran-1-one;7-hydroxy-4,5-dimethoxy-3H-2-benzofuran-1-one.
What is the SMILES notation for 4,5-dimethoxy-7-(methoxymethoxy)-3H-2-benzofuran-1-one;7-hydroxy-4,5-dimethoxy-3H-2-benzofuran-1-one?
The canonical SMILES for 4,5-dimethoxy-7-(methoxymethoxy)-3H-2-benzofuran-1-one;7-hydroxy-4,5-dimethoxy-3H-2-benzofuran-1-one is COCOc1cc(OC)c(OC)c2c1C(=O)OC2.COc1cc(O)c2c(c1OC)COC2=O.
What is the InChIKey of 4,5-dimethoxy-7-(methoxymethoxy)-3H-2-benzofuran-1-one;7-hydroxy-4,5-dimethoxy-3H-2-benzofuran-1-one?
The InChIKey is GNXSMBWWTTZDPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O6.C10H10O5/c1-14-6-18-8-4-9(15-2)11(16-3)7-5-17-12(13)10(7)8;1-13-7-3-6(11)8-5(9(7)14-2)4-15-10(8)12/h4H,5-6H2,1-3H3;3,11H,4H2,1-2H3.
What are the key properties of 4,5-dimethoxy-7-(methoxymethoxy)-3H-2-benzofuran-1-one;7-hydroxy-4,5-dimethoxy-3H-2-benzofuran-1-one?
4,5-dimethoxy-7-(methoxymethoxy)-3H-2-benzofuran-1-one;7-hydroxy-4,5-dimethoxy-3H-2-benzofuran-1-one has a molecular weight of 464.42 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-7-(methoxymethoxy)-3H-2-benzofuran-1-one;7-hydroxy-4,5-dimethoxy-3H-2-benzofuran-1-one is sourced from PubChem (CID 158313183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).