methyl 2-(5,10-dihydroxy-1-methyl-6,9-dioxo-1H-benzo[g]isochromen-3-yl)acetate

C17H14O7 — CID 22296307

IUPACmethyl 2-(5,10-dihydroxy-1-methyl-6,9-dioxo-1H-benzo[g]isochromen-3-yl)acetate
SMILESCOC(=O)CC1=Cc2c(O)c3c(c(O)c2C(C)O1)C(=O)C=CC3=O
InChIInChI=1S/C17H14O7/c1-7-13-9(5-8(24-7)6-12(20)23-2)16(21)14-10(18)3-4-11(19)15(14)17(13)22/h3-5,7,21-22H,6H2,1-2H3
InChIKeyHPSGKISBINYTSF-UHFFFAOYSA-N
MW330.29 g/mol
LogP2.03
Rot. Bonds2

About methyl 2-(5,10-dihydroxy-1-methyl-6,9-dioxo-1H-benzo[g]isochromen-3-yl)acetate

methyl 2-(5,10-dihydroxy-1-methyl-6,9-dioxo-1H-benzo[g]isochromen-3-yl)acetate (PubChem CID 22296307) has the molecular formula C17H14O7 and a molecular weight of 330.29 g/mol. Its IUPAC name is methyl 2-(5,10-dihydroxy-1-methyl-6,9-dioxo-1H-benzo[g]isochromen-3-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(5,10-dihydroxy-1-methyl-6,9-dioxo-1H-benzo[g]isochromen-3-yl)acetate
PubChem CID22296307
Molecular FormulaC17H14O7
Molecular Weight330.29 g/mol
Exact Mass330.07
IUPAC Namemethyl 2-(5,10-dihydroxy-1-methyl-6,9-dioxo-1H-benzo[g]isochromen-3-yl)acetate
SMILESCOC(=O)CC1=Cc2c(O)c3c(c(O)c2C(C)O1)C(=O)C=CC3=O
InChIInChI=1S/C17H14O7/c1-7-13-9(5-8(24-7)6-12(20)23-2)16(21)14-10(18)3-4-11(19)15(14)17(13)22/h3-5,7,21-22H,6H2,1-2H3
InChIKeyHPSGKISBINYTSF-UHFFFAOYSA-N
XLogP2.03
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(1R,3S)-5,10-dihydroxy-1-methyl-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate
CID 10936479
methyl 2-[2-hydroxy-3-(2-methoxy-2-oxoethyl)phenyl]acetate
CID 19356446
methyl 2-(3-oxo-1,2-dihydropyrazol-4-yl)acetate
CID 125106253
methyl 4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-oxobutanoate
CID 57380037
10-hydroxy-3-methyl-1-propyl-1H-benzo[g]isochromene-6,9-dione
CID 162820827
methyl 2-(4-hydroxy-3,5-dinitrophenyl)acetate
CID 22938302
methyl 2-(4-bromo-2-chloro-3-hydroxyphenyl)acetate
CID 171027468
methyl 2-[8-[2,4-dimethoxy-7-(2-methoxy-2-oxoethyl)-5,6-dioxonaphthalen-1-yl]-5,7-dimethoxy-3,4-dioxonaphthalen-2-yl]acetate
CID 14973093
methyl 2-(1,4-dihydroxy-5-methoxy-9,10-dioxoanthracen-2-yl)acetate
CID 95931027
methyl 2-(3,4-diethyl-2-hydroxyphenyl)acetate
CID 67691350
methyl 2-[5-(2-methoxy-2-oxoethyl)thieno[3,2-b]thiophen-2-yl]acetate
CID 146300530
methyl 2-[4-(2-methoxy-2-oxoethyl)thiophen-3-yl]acetate
CID 100929989

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5,10-dihydroxy-1-methyl-6,9-dioxo-1H-benzo[g]isochromen-3-yl)acetate?
The IUPAC name of methyl 2-(5,10-dihydroxy-1-methyl-6,9-dioxo-1H-benzo[g]isochromen-3-yl)acetate (CID 22296307) is methyl 2-(5,10-dihydroxy-1-methyl-6,9-dioxo-1H-benzo[g]isochromen-3-yl)acetate.
What is the SMILES notation for methyl 2-(5,10-dihydroxy-1-methyl-6,9-dioxo-1H-benzo[g]isochromen-3-yl)acetate?
The canonical SMILES for methyl 2-(5,10-dihydroxy-1-methyl-6,9-dioxo-1H-benzo[g]isochromen-3-yl)acetate is COC(=O)CC1=Cc2c(O)c3c(c(O)c2C(C)O1)C(=O)C=CC3=O.
What is the InChIKey of methyl 2-(5,10-dihydroxy-1-methyl-6,9-dioxo-1H-benzo[g]isochromen-3-yl)acetate?
The InChIKey is HPSGKISBINYTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O7/c1-7-13-9(5-8(24-7)6-12(20)23-2)16(21)14-10(18)3-4-11(19)15(14)17(13)22/h3-5,7,21-22H,6H2,1-2H3.
What are the key properties of methyl 2-(5,10-dihydroxy-1-methyl-6,9-dioxo-1H-benzo[g]isochromen-3-yl)acetate?
methyl 2-(5,10-dihydroxy-1-methyl-6,9-dioxo-1H-benzo[g]isochromen-3-yl)acetate has a molecular weight of 330.29 g/mol, XLogP of 2.03, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5,10-dihydroxy-1-methyl-6,9-dioxo-1H-benzo[g]isochromen-3-yl)acetate is sourced from PubChem (CID 22296307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).