methyl 2-[(1R,3S)-5,10-dihydroxy-1-methyl-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate

C17H16O7 — CID 10936479

IUPACmethyl 2-[(1R,3S)-5,10-dihydroxy-1-methyl-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate
SMILESCOC(=O)C[C@@H]1Cc2c(O)c3c(c(O)c2[C@@H](C)O1)C(=O)C=CC3=O
InChIInChI=1S/C17H16O7/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/h3-4,7-8,21-22H,5-6H2,1-2H3/t7-,8+/m1/s1
InChIKeyYYOZXILWZQXDEB-SFYZADRCSA-N
MW332.31 g/mol
LogP1.60
Rot. Bonds2

About methyl 2-[(1R,3S)-5,10-dihydroxy-1-methyl-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate

methyl 2-[(1R,3S)-5,10-dihydroxy-1-methyl-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate (PubChem CID 10936479) has the molecular formula C17H16O7 and a molecular weight of 332.31 g/mol. Its IUPAC name is methyl 2-[(1R,3S)-5,10-dihydroxy-1-methyl-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,3S)-5,10-dihydroxy-1-methyl-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate
PubChem CID10936479
Molecular FormulaC17H16O7
Molecular Weight332.31 g/mol
Exact Mass332.09
IUPAC Namemethyl 2-[(1R,3S)-5,10-dihydroxy-1-methyl-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate
SMILESCOC(=O)C[C@@H]1Cc2c(O)c3c(c(O)c2[C@@H](C)O1)C(=O)C=CC3=O
InChIInChI=1S/C17H16O7/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/h3-4,7-8,21-22H,5-6H2,1-2H3/t7-,8+/m1/s1
InChIKeyYYOZXILWZQXDEB-SFYZADRCSA-N
XLogP1.60
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 51.60
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'}

Analyze methyl 2-[(1R,3S)-5,10-dihydroxy-1-methyl-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate with MolForge

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Related Compounds

methyl 2-(5,10-dihydroxy-1,9-dimethyl-4,11-dioxo-7,9-dihydro-6H-isochromeno[6,7-f]indazol-7-yl)acetate
CID 135750130
2-[(1R,3S)-5,10-dihydroxy-1,8-dimethyl-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid
CID 101237626
methyl 2-[(6R,8R)-5,10-dimethoxy-6-methyl-4-oxo-1,6,8,9-tetrahydropyrano[3,4-g]quinolin-8-yl]acetate
CID 11810162
methyl 2-(5,10-dihydroxy-1-methyl-6,9-dioxo-1H-benzo[g]isochromen-3-yl)acetate
CID 22296307
methyl 2-[(1S,3R)-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate
CID 14059023
methyl 2-(5-hydroxy-4,6,7-trimethyl-2,3-dihydro-1-benzofuran-2-yl)acetate
CID 14580078
methyl 2-[(1R,3R)-6-methoxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate
CID 10088004
methyl 2-[(6R,8R)-3-hydroxy-6-methyl-5,10-dioxo-8,9-dihydro-6H-pyrano[3,4-g]quinolin-8-yl]acetate
CID 10639170
methyl 2-[(2S,5R,6S)-6-(hydroxymethyl)-5-methyl-4-oxooxan-2-yl]acetate
CID 159305181
methyl 2-[(2R,4S,5R)-4-hydroxy-5-methyloxolan-2-yl]acetate
CID 11105849
methyl 2-[(2R,4R,5R)-4-hydroxy-5-methyloxolan-2-yl]acetate
CID 10931919
(1R,3S)-5,6,10-trihydroxy-7-methoxy-1,3-dimethyl-3,4-dihydro-1H-benzo[g]isochromene-8,9-dione
CID 162924594

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,3S)-5,10-dihydroxy-1-methyl-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate?
The IUPAC name of methyl 2-[(1R,3S)-5,10-dihydroxy-1-methyl-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate (CID 10936479) is methyl 2-[(1R,3S)-5,10-dihydroxy-1-methyl-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate.
What is the SMILES notation for methyl 2-[(1R,3S)-5,10-dihydroxy-1-methyl-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate?
The canonical SMILES for methyl 2-[(1R,3S)-5,10-dihydroxy-1-methyl-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate is COC(=O)C[C@@H]1Cc2c(O)c3c(c(O)c2[C@@H](C)O1)C(=O)C=CC3=O.
What is the InChIKey of methyl 2-[(1R,3S)-5,10-dihydroxy-1-methyl-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate?
The InChIKey is YYOZXILWZQXDEB-SFYZADRCSA-N. The full InChI is InChI=1S/C17H16O7/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/h3-4,7-8,21-22H,5-6H2,1-2H3/t7-,8+/m1/s1.
What are the key properties of methyl 2-[(1R,3S)-5,10-dihydroxy-1-methyl-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate?
methyl 2-[(1R,3S)-5,10-dihydroxy-1-methyl-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate has a molecular weight of 332.31 g/mol, XLogP of 1.60, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,3S)-5,10-dihydroxy-1-methyl-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate is sourced from PubChem (CID 10936479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).