3,7-dihydroxy-7-methoxy-3-methyl-6H-2-benzofuran-1-one

C10H12O5 — CID 67784039

IUPAC3,7-dihydroxy-7-methoxy-3-methyl-6H-2-benzofuran-1-one
SMILESCOC1(O)CC=CC2=C1C(=O)OC2(C)O
InChIInChI=1S/C10H12O5/c1-9(12)6-4-3-5-10(13,14-2)7(6)8(11)15-9/h3-4,12-13H,5H2,1-2H3
InChIKeyLPGSHVCQIUWZAX-UHFFFAOYSA-N
MW212.20 g/mol
LogP-0.16
Rot. Bonds1

About 3,7-dihydroxy-7-methoxy-3-methyl-6H-2-benzofuran-1-one

3,7-dihydroxy-7-methoxy-3-methyl-6H-2-benzofuran-1-one (PubChem CID 67784039) has the molecular formula C10H12O5 and a molecular weight of 212.20 g/mol. Its IUPAC name is 3,7-dihydroxy-7-methoxy-3-methyl-6H-2-benzofuran-1-one.

Molecular Properties

Compound Name3,7-dihydroxy-7-methoxy-3-methyl-6H-2-benzofuran-1-one
PubChem CID67784039
Molecular FormulaC10H12O5
Molecular Weight212.20 g/mol
Exact Mass212.07
IUPAC Name3,7-dihydroxy-7-methoxy-3-methyl-6H-2-benzofuran-1-one
SMILESCOC1(O)CC=CC2=C1C(=O)OC2(C)O
InChIInChI=1S/C10H12O5/c1-9(12)6-4-3-5-10(13,14-2)7(6)8(11)15-9/h3-4,12-13H,5H2,1-2H3
InChIKeyLPGSHVCQIUWZAX-UHFFFAOYSA-N
XLogP-0.16
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3,7-dihydroxy-7-methoxy-3-methyl-6H-2-benzofuran-1-one?
The IUPAC name of 3,7-dihydroxy-7-methoxy-3-methyl-6H-2-benzofuran-1-one (CID 67784039) is 3,7-dihydroxy-7-methoxy-3-methyl-6H-2-benzofuran-1-one.
What is the SMILES notation for 3,7-dihydroxy-7-methoxy-3-methyl-6H-2-benzofuran-1-one?
The canonical SMILES for 3,7-dihydroxy-7-methoxy-3-methyl-6H-2-benzofuran-1-one is COC1(O)CC=CC2=C1C(=O)OC2(C)O.
What is the InChIKey of 3,7-dihydroxy-7-methoxy-3-methyl-6H-2-benzofuran-1-one?
The InChIKey is LPGSHVCQIUWZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O5/c1-9(12)6-4-3-5-10(13,14-2)7(6)8(11)15-9/h3-4,12-13H,5H2,1-2H3.
What are the key properties of 3,7-dihydroxy-7-methoxy-3-methyl-6H-2-benzofuran-1-one?
3,7-dihydroxy-7-methoxy-3-methyl-6H-2-benzofuran-1-one has a molecular weight of 212.20 g/mol, XLogP of -0.16, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dihydroxy-7-methoxy-3-methyl-6H-2-benzofuran-1-one is sourced from PubChem (CID 67784039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).