3,4,8-trihydroxy-6-methoxynaphthalene-1,2-dione

C11H8O6 — CID 137321737

IUPAC3,4,8-trihydroxy-6-methoxynaphthalene-1,2-dione
SMILESCOc1cc(O)c2c(c1)C(O)=C(O)C(=O)C2=O
InChIInChI=1S/C11H8O6/c1-17-4-2-5-7(6(12)3-4)9(14)11(16)10(15)8(5)13/h2-3,12-13,15H,1H3
InChIKeyVWMMEIDFMHLZAZ-UHFFFAOYSA-N
MW236.18 g/mol
LogP0.95
Rot. Bonds1

About 3,4,8-trihydroxy-6-methoxynaphthalene-1,2-dione

3,4,8-trihydroxy-6-methoxynaphthalene-1,2-dione (PubChem CID 137321737) has the molecular formula C11H8O6 and a molecular weight of 236.18 g/mol. Its IUPAC name is 3,4,8-trihydroxy-6-methoxynaphthalene-1,2-dione.

Molecular Properties

Compound Name3,4,8-trihydroxy-6-methoxynaphthalene-1,2-dione
PubChem CID137321737
Molecular FormulaC11H8O6
Molecular Weight236.18 g/mol
Exact Mass236.03
IUPAC Name3,4,8-trihydroxy-6-methoxynaphthalene-1,2-dione
SMILESCOc1cc(O)c2c(c1)C(O)=C(O)C(=O)C2=O
InChIInChI=1S/C11H8O6/c1-17-4-2-5-7(6(12)3-4)9(14)11(16)10(15)8(5)13/h2-3,12-13,15H,1H3
InChIKeyVWMMEIDFMHLZAZ-UHFFFAOYSA-N
XLogP0.95
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.18
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4,8-trihydroxy-6-methoxynaphthalene-1,2-dione?
The IUPAC name of 3,4,8-trihydroxy-6-methoxynaphthalene-1,2-dione (CID 137321737) is 3,4,8-trihydroxy-6-methoxynaphthalene-1,2-dione.
What is the SMILES notation for 3,4,8-trihydroxy-6-methoxynaphthalene-1,2-dione?
The canonical SMILES for 3,4,8-trihydroxy-6-methoxynaphthalene-1,2-dione is COc1cc(O)c2c(c1)C(O)=C(O)C(=O)C2=O.
What is the InChIKey of 3,4,8-trihydroxy-6-methoxynaphthalene-1,2-dione?
The InChIKey is VWMMEIDFMHLZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O6/c1-17-4-2-5-7(6(12)3-4)9(14)11(16)10(15)8(5)13/h2-3,12-13,15H,1H3.
What are the key properties of 3,4,8-trihydroxy-6-methoxynaphthalene-1,2-dione?
3,4,8-trihydroxy-6-methoxynaphthalene-1,2-dione has a molecular weight of 236.18 g/mol, XLogP of 0.95, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,8-trihydroxy-6-methoxynaphthalene-1,2-dione is sourced from PubChem (CID 137321737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).