6,7-dihydroxy-4-methyl-1H-naphthalen-2-one;6,7-dimethoxy-4-methyl-1H-naphthalen-2-one;oxygen(2-)

C24H24O7-2 — CID 161315321

IUPAC6,7-dihydroxy-4-methyl-1H-naphthalen-2-one;6,7-dimethoxy-4-methyl-1H-naphthalen-2-one;oxygen(2-)
SMILESCC1=CC(=O)Cc2cc(O)c(O)cc21.COc1cc2c(cc1OC)C(C)=CC(=O)C2.[O-2]
InChIInChI=1S/C13H14O3.C11H10O3.O/c1-8-4-10(14)5-9-6-12(15-2)13(16-3)7-11(8)9;1-6-2-8(12)3-7-4-10(13)11(14)5-9(6)7;/h4,6-7H,5H2,1-3H3;2,4-5,13-14H,3H2,1H3;/q;;-2
InChIKeyAAUZVLKRRCACJB-UHFFFAOYSA-N
MW424.45 g/mol
LogP3.74
Rot. Bonds2

About 6,7-dihydroxy-4-methyl-1H-naphthalen-2-one;6,7-dimethoxy-4-methyl-1H-naphthalen-2-one;oxygen(2-)

6,7-dihydroxy-4-methyl-1H-naphthalen-2-one;6,7-dimethoxy-4-methyl-1H-naphthalen-2-one;oxygen(2-) (PubChem CID 161315321) has the molecular formula C24H24O7-2 and a molecular weight of 424.45 g/mol. Its IUPAC name is 6,7-dihydroxy-4-methyl-1H-naphthalen-2-one;6,7-dimethoxy-4-methyl-1H-naphthalen-2-one;oxygen(2-).

Molecular Properties

Compound Name6,7-dihydroxy-4-methyl-1H-naphthalen-2-one;6,7-dimethoxy-4-methyl-1H-naphthalen-2-one;oxygen(2-)
PubChem CID161315321
Molecular FormulaC24H24O7-2
Molecular Weight424.45 g/mol
Exact Mass424.15
IUPAC Name6,7-dihydroxy-4-methyl-1H-naphthalen-2-one;6,7-dimethoxy-4-methyl-1H-naphthalen-2-one;oxygen(2-)
SMILESCC1=CC(=O)Cc2cc(O)c(O)cc21.COc1cc2c(cc1OC)C(C)=CC(=O)C2.[O-2]
InChIInChI=1S/C13H14O3.C11H10O3.O/c1-8-4-10(14)5-9-6-12(15-2)13(16-3)7-11(8)9;1-6-2-8(12)3-7-4-10(13)11(14)5-9(6)7;/h4,6-7H,5H2,1-3H3;2,4-5,13-14H,3H2,1H3;/q;;-2
InChIKeyAAUZVLKRRCACJB-UHFFFAOYSA-N
XLogP3.74
TPSA121.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-ethyl-6,7-dimethoxy-1H-naphthalen-2-one
CID 142069496
(2E)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one
CID 5469772
(2Z)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one
CID 71754473
14,19,24,26,28,30,33,34-octamethoxyhexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8,10,13(31),14,16(30),18,20,23,26,28,32,34-pentadecaene-4,10-diol
CID 177419561
methyl 2-hydroxy-6,7-dimethoxy-9,10-dihydrophenanthrene-3-carboxylate
CID 89464855
2,3,6,7-tetramethoxy-9,10-dihydrophenanthrene
CID 848565
5,6-dimethoxy-3,8-dihydrocyclobuta[b]naphthalene-1,2-dione
CID 10752785
2-[(2-hydroxy-3,5-diiodophenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one
CID 54046954
[4-[(5,6-dimethoxy-3-oxo-1H-inden-2-ylidene)methyl]-2,6-dimethylphenyl] acetate
CID 54433264
2,3-dimethoxy-8,9-dimethyl-6,11-dihydrobenzo[b][1]benzazepin-5-one
CID 102152018
7,8-dimethoxy-2,5-dihydroindeno[1,2-c]pyridazin-3-one
CID 10421909
5,6-dimethoxy-2-(pyridin-4-ylmethylidene)-3H-inden-1-one
CID 53395132

Frequently Asked Questions

What is the IUPAC name of 6,7-dihydroxy-4-methyl-1H-naphthalen-2-one;6,7-dimethoxy-4-methyl-1H-naphthalen-2-one;oxygen(2-)?
The IUPAC name of 6,7-dihydroxy-4-methyl-1H-naphthalen-2-one;6,7-dimethoxy-4-methyl-1H-naphthalen-2-one;oxygen(2-) (CID 161315321) is 6,7-dihydroxy-4-methyl-1H-naphthalen-2-one;6,7-dimethoxy-4-methyl-1H-naphthalen-2-one;oxygen(2-).
What is the SMILES notation for 6,7-dihydroxy-4-methyl-1H-naphthalen-2-one;6,7-dimethoxy-4-methyl-1H-naphthalen-2-one;oxygen(2-)?
The canonical SMILES for 6,7-dihydroxy-4-methyl-1H-naphthalen-2-one;6,7-dimethoxy-4-methyl-1H-naphthalen-2-one;oxygen(2-) is CC1=CC(=O)Cc2cc(O)c(O)cc21.COc1cc2c(cc1OC)C(C)=CC(=O)C2.[O-2].
What is the InChIKey of 6,7-dihydroxy-4-methyl-1H-naphthalen-2-one;6,7-dimethoxy-4-methyl-1H-naphthalen-2-one;oxygen(2-)?
The InChIKey is AAUZVLKRRCACJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3.C11H10O3.O/c1-8-4-10(14)5-9-6-12(15-2)13(16-3)7-11(8)9;1-6-2-8(12)3-7-4-10(13)11(14)5-9(6)7;/h4,6-7H,5H2,1-3H3;2,4-5,13-14H,3H2,1H3;/q;;-2.
What are the key properties of 6,7-dihydroxy-4-methyl-1H-naphthalen-2-one;6,7-dimethoxy-4-methyl-1H-naphthalen-2-one;oxygen(2-)?
6,7-dihydroxy-4-methyl-1H-naphthalen-2-one;6,7-dimethoxy-4-methyl-1H-naphthalen-2-one;oxygen(2-) has a molecular weight of 424.45 g/mol, XLogP of 3.74, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dihydroxy-4-methyl-1H-naphthalen-2-one;6,7-dimethoxy-4-methyl-1H-naphthalen-2-one;oxygen(2-) is sourced from PubChem (CID 161315321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).