2,4-dihydroxy-3,7-dimethoxy-6,9-dimethylphenalen-1-one

C17H16O5 — CID 135972628

IUPAC2,4-dihydroxy-3,7-dimethoxy-6,9-dimethylphenalen-1-one
SMILESCOC1=C(O)C(=O)c2c(C)cc(OC)c3c(C)cc(O)c1c23
InChIInChI=1S/C17H16O5/c1-7-5-9(18)13-14-11(7)10(21-3)6-8(2)12(14)15(19)16(20)17(13)22-4/h5-6,18,20H,1-4H3
InChIKeyADCQIHNFERJWRE-UHFFFAOYSA-N
MW300.31 g/mol
LogP3.24
Rot. Bonds2

About 2,4-dihydroxy-3,7-dimethoxy-6,9-dimethylphenalen-1-one

2,4-dihydroxy-3,7-dimethoxy-6,9-dimethylphenalen-1-one (PubChem CID 135972628) has the molecular formula C17H16O5 and a molecular weight of 300.31 g/mol. Its IUPAC name is 2,4-dihydroxy-3,7-dimethoxy-6,9-dimethylphenalen-1-one.

Molecular Properties

Compound Name2,4-dihydroxy-3,7-dimethoxy-6,9-dimethylphenalen-1-one
PubChem CID135972628
Molecular FormulaC17H16O5
Molecular Weight300.31 g/mol
Exact Mass300.10
IUPAC Name2,4-dihydroxy-3,7-dimethoxy-6,9-dimethylphenalen-1-one
SMILESCOC1=C(O)C(=O)c2c(C)cc(OC)c3c(C)cc(O)c1c23
InChIInChI=1S/C17H16O5/c1-7-5-9(18)13-14-11(7)10(21-3)6-8(2)12(14)15(19)16(20)17(13)22-4/h5-6,18,20H,1-4H3
InChIKeyADCQIHNFERJWRE-UHFFFAOYSA-N
XLogP3.24
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_ene_one_A(1)', 'substructure': 'N/A'}

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Related Compounds

2,3,5,8-tetrahydroxy-6-methylnaphthalene-1,4-dione
CID 135483447
1,4-dihydroxy-5,8-dimethoxyanthracene-9,10-dione
CID 21437455
1,3-dihydroxy-6-methoxy-7-methylanthracene-9,10-dione
CID 162876842
1-(3-acetyl-2,4-dihydroxy-6-methoxyphenyl)-4,5-dihydroxy-2-methylanthracene-9,10-dione
CID 11729754
8-methoxy-3-methyl-4-phenylnaphthalen-1-ol
CID 101420154
8-hydroxy-7-(4-hydroxy-7-methoxy-2-methyl-5,8-dioxonaphthalen-1-yl)-2-methoxy-6-methylnaphthalene-1,4-dione
CID 14237026
3-hydroxy-4,6,7,9-tetramethoxyphenalen-1-one
CID 102189817
8-hydroxy-5-[4-hydroxy-2,6-dimethoxy-5,8-dioxo-7-(2-oxopropyl)naphthalen-1-yl]-2,6-dimethoxy-3-(2-oxopropyl)naphthalene-1,4-dione
CID 164619101
4-(2,5-dihydroxy-4-methoxy-7-methylnaphthalen-1-yl)-8-methoxy-3-methylnaphthalene-1,7-diol
CID 162881425
3-hydroxy-4,10-dimethoxy-1-methylbenzo[c]chromen-6-one
CID 171935993
3,4,5,8-tetrahydroxy-7-methylnaphthalene-1,2-dione
CID 138399541
1-hydroxy-6-methoxy-3,8-dimethylanthracene-9,10-dione
CID 59981445

Frequently Asked Questions

What is the IUPAC name of 2,4-dihydroxy-3,7-dimethoxy-6,9-dimethylphenalen-1-one?
The IUPAC name of 2,4-dihydroxy-3,7-dimethoxy-6,9-dimethylphenalen-1-one (CID 135972628) is 2,4-dihydroxy-3,7-dimethoxy-6,9-dimethylphenalen-1-one.
What is the SMILES notation for 2,4-dihydroxy-3,7-dimethoxy-6,9-dimethylphenalen-1-one?
The canonical SMILES for 2,4-dihydroxy-3,7-dimethoxy-6,9-dimethylphenalen-1-one is COC1=C(O)C(=O)c2c(C)cc(OC)c3c(C)cc(O)c1c23.
What is the InChIKey of 2,4-dihydroxy-3,7-dimethoxy-6,9-dimethylphenalen-1-one?
The InChIKey is ADCQIHNFERJWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O5/c1-7-5-9(18)13-14-11(7)10(21-3)6-8(2)12(14)15(19)16(20)17(13)22-4/h5-6,18,20H,1-4H3.
What are the key properties of 2,4-dihydroxy-3,7-dimethoxy-6,9-dimethylphenalen-1-one?
2,4-dihydroxy-3,7-dimethoxy-6,9-dimethylphenalen-1-one has a molecular weight of 300.31 g/mol, XLogP of 3.24, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dihydroxy-3,7-dimethoxy-6,9-dimethylphenalen-1-one is sourced from PubChem (CID 135972628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).