3,5-dihydroxy-7-methoxy-4-(methoxymethyl)-6-methyl-3H-2-benzofuran-1-one

C12H14O6 — CID 45359375

IUPAC3,5-dihydroxy-7-methoxy-4-(methoxymethyl)-6-methyl-3H-2-benzofuran-1-one
SMILESCOCc1c(O)c(C)c(OC)c2c1C(O)OC2=O
InChIInChI=1S/C12H14O6/c1-5-9(13)6(4-16-2)7-8(10(5)17-3)12(15)18-11(7)14/h11,13-14H,4H2,1-3H3
InChIKeyXFSHLUDTANIQIO-UHFFFAOYSA-N
MW254.24 g/mol
LogP1.02
Rot. Bonds3

About 3,5-dihydroxy-7-methoxy-4-(methoxymethyl)-6-methyl-3H-2-benzofuran-1-one

3,5-dihydroxy-7-methoxy-4-(methoxymethyl)-6-methyl-3H-2-benzofuran-1-one (PubChem CID 45359375) has the molecular formula C12H14O6 and a molecular weight of 254.24 g/mol. Its IUPAC name is 3,5-dihydroxy-7-methoxy-4-(methoxymethyl)-6-methyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3,5-dihydroxy-7-methoxy-4-(methoxymethyl)-6-methyl-3H-2-benzofuran-1-one
PubChem CID45359375
Molecular FormulaC12H14O6
Molecular Weight254.24 g/mol
Exact Mass254.08
IUPAC Name3,5-dihydroxy-7-methoxy-4-(methoxymethyl)-6-methyl-3H-2-benzofuran-1-one
SMILESCOCc1c(O)c(C)c(OC)c2c1C(O)OC2=O
InChIInChI=1S/C12H14O6/c1-5-9(13)6(4-16-2)7-8(10(5)17-3)12(15)18-11(7)14/h11,13-14H,4H2,1-3H3
InChIKeyXFSHLUDTANIQIO-UHFFFAOYSA-N
XLogP1.02
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,5-dihydroxy-7-methoxy-4-(methoxymethyl)-6-methyl-3H-2-benzofuran-1-one?
The IUPAC name of 3,5-dihydroxy-7-methoxy-4-(methoxymethyl)-6-methyl-3H-2-benzofuran-1-one (CID 45359375) is 3,5-dihydroxy-7-methoxy-4-(methoxymethyl)-6-methyl-3H-2-benzofuran-1-one.
What is the SMILES notation for 3,5-dihydroxy-7-methoxy-4-(methoxymethyl)-6-methyl-3H-2-benzofuran-1-one?
The canonical SMILES for 3,5-dihydroxy-7-methoxy-4-(methoxymethyl)-6-methyl-3H-2-benzofuran-1-one is COCc1c(O)c(C)c(OC)c2c1C(O)OC2=O.
What is the InChIKey of 3,5-dihydroxy-7-methoxy-4-(methoxymethyl)-6-methyl-3H-2-benzofuran-1-one?
The InChIKey is XFSHLUDTANIQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O6/c1-5-9(13)6(4-16-2)7-8(10(5)17-3)12(15)18-11(7)14/h11,13-14H,4H2,1-3H3.
What are the key properties of 3,5-dihydroxy-7-methoxy-4-(methoxymethyl)-6-methyl-3H-2-benzofuran-1-one?
3,5-dihydroxy-7-methoxy-4-(methoxymethyl)-6-methyl-3H-2-benzofuran-1-one has a molecular weight of 254.24 g/mol, XLogP of 1.02, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydroxy-7-methoxy-4-(methoxymethyl)-6-methyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 45359375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).