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

C18H18O6 — CID 10088004

IUPACmethyl 2-[(1R,3R)-6-methoxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate
SMILESCOC(=O)C[C@H]1CC2=C(C(=O)c3cccc(OC)c3C2=O)[C@@H](C)O1
InChIInChI=1S/C18H18O6/c1-9-15-12(7-10(24-9)8-14(19)23-3)18(21)16-11(17(15)20)5-4-6-13(16)22-2/h4-6,9-10H,7-8H2,1-3H3/t9-,10-/m1/s1
InChIKeyUWNVSMDKJDMVPJ-NXEZZACHSA-N
MW330.34 g/mol
LogP2.11
Rot. Bonds3

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

methyl 2-[(1R,3R)-6-methoxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate (PubChem CID 10088004) has the molecular formula C18H18O6 and a molecular weight of 330.34 g/mol. Its IUPAC name is methyl 2-[(1R,3R)-6-methoxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,3R)-6-methoxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate
PubChem CID10088004
Molecular FormulaC18H18O6
Molecular Weight330.34 g/mol
Exact Mass330.11
IUPAC Namemethyl 2-[(1R,3R)-6-methoxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate
SMILESCOC(=O)C[C@H]1CC2=C(C(=O)c3cccc(OC)c3C2=O)[C@@H](C)O1
InChIInChI=1S/C18H18O6/c1-9-15-12(7-10(24-9)8-14(19)23-3)18(21)16-11(17(15)20)5-4-6-13(16)22-2/h4-6,9-10H,7-8H2,1-3H3/t9-,10-/m1/s1
InChIKeyUWNVSMDKJDMVPJ-NXEZZACHSA-N
XLogP2.11
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

methyl 2-[(1S,3R)-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate
CID 14059023
methyl 2-[(1R,3R)-9-hydroxy-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate
CID 100978986
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
2-[(1S,3R)-9-hydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetamide
CID 12803370
methyl 2-[(6R,8R)-6-methyl-5,10-dioxo-4-phenylmethoxy-8,9-dihydro-6H-pyrano[3,4-g]quinolin-8-yl]acetate
CID 10835231
2-(1-methyl-9-nitroso-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetic acid
CID 134503208
(3S)-9-methoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
CID 102140355
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
5-methoxytetracyclo[10.2.1.02,11.04,9]pentadeca-2(11),4(9),5,7,13-pentaene-3,10-dione
CID 85139008
methyl 2-[(1R,3S)-5,10-dihydroxy-1-methyl-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate
CID 10936479
(2R)-5-methoxy-2-(3-methylbut-2-en-2-yl)-2,3-dihydrobenzo[f][1]benzofuran-4,9-dione
CID 44584420
dimethyl 5-methoxy-1,4-dioxonaphthalene-2,3-dicarboxylate
CID 10470278

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,3R)-6-methoxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate?
The IUPAC name of methyl 2-[(1R,3R)-6-methoxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate (CID 10088004) is methyl 2-[(1R,3R)-6-methoxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate.
What is the SMILES notation for methyl 2-[(1R,3R)-6-methoxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate?
The canonical SMILES for methyl 2-[(1R,3R)-6-methoxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate is COC(=O)C[C@H]1CC2=C(C(=O)c3cccc(OC)c3C2=O)[C@@H](C)O1.
What is the InChIKey of methyl 2-[(1R,3R)-6-methoxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate?
The InChIKey is UWNVSMDKJDMVPJ-NXEZZACHSA-N. The full InChI is InChI=1S/C18H18O6/c1-9-15-12(7-10(24-9)8-14(19)23-3)18(21)16-11(17(15)20)5-4-6-13(16)22-2/h4-6,9-10H,7-8H2,1-3H3/t9-,10-/m1/s1.
What are the key properties of methyl 2-[(1R,3R)-6-methoxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate?
methyl 2-[(1R,3R)-6-methoxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate has a molecular weight of 330.34 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,3R)-6-methoxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate is sourced from PubChem (CID 10088004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).