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

C17H16O5 — CID 14059023

IUPACmethyl 2-[(1S,3R)-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate
SMILESCOC(=O)C[C@H]1CC2=C(C(=O)c3ccccc3C2=O)[C@H](C)O1
InChIInChI=1S/C17H16O5/c1-9-15-13(7-10(22-9)8-14(18)21-2)16(19)11-5-3-4-6-12(11)17(15)20/h3-6,9-10H,7-8H2,1-2H3/t9-,10+/m0/s1
InChIKeyAGBAYBJZPBEVTA-VHSXEESVSA-N
MW300.31 g/mol
LogP2.10
Rot. Bonds2

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

methyl 2-[(1S,3R)-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate (PubChem CID 14059023) has the molecular formula C17H16O5 and a molecular weight of 300.31 g/mol. Its IUPAC name is methyl 2-[(1S,3R)-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,3R)-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate
PubChem CID14059023
Molecular FormulaC17H16O5
Molecular Weight300.31 g/mol
Exact Mass300.10
IUPAC Namemethyl 2-[(1S,3R)-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate
SMILESCOC(=O)C[C@H]1CC2=C(C(=O)c3ccccc3C2=O)[C@H](C)O1
InChIInChI=1S/C17H16O5/c1-9-15-13(7-10(22-9)8-14(18)21-2)16(19)11-5-3-4-6-12(11)17(15)20/h3-6,9-10H,7-8H2,1-2H3/t9-,10+/m0/s1
InChIKeyAGBAYBJZPBEVTA-VHSXEESVSA-N
XLogP2.10
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[(1S,3R)-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-[(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-[(6R,8R)-6-methyl-5,10-dioxo-4-phenylmethoxy-8,9-dihydro-6H-pyrano[3,4-g]quinolin-8-yl]acetate
CID 10835231
methyl 2-[(1R,3R)-9-hydroxy-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate
CID 100978986
2-[(1S,3R)-9-hydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetamide
CID 12803370
2-[(1S,3S)-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid
CID 42624507
2-[(1R,3S)-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid
CID 42624573
2-(1-methyl-9-nitroso-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetic acid
CID 134503208
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-[(1R,3S)-5,10-dihydroxy-1-methyl-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate
CID 10936479
(1R,3R)-1-methoxy-3-prop-1-en-2-yl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
CID 22870050
methyl 2-(6-methyl-2-phenyl-1,3-dioxan-4-yl)acetate
CID 91609014

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,3R)-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate?
The IUPAC name of methyl 2-[(1S,3R)-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate (CID 14059023) is methyl 2-[(1S,3R)-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate.
What is the SMILES notation for methyl 2-[(1S,3R)-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate?
The canonical SMILES for methyl 2-[(1S,3R)-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)c3ccccc3C2=O)[C@H](C)O1.
What is the InChIKey of methyl 2-[(1S,3R)-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate?
The InChIKey is AGBAYBJZPBEVTA-VHSXEESVSA-N. The full InChI is InChI=1S/C17H16O5/c1-9-15-13(7-10(22-9)8-14(18)21-2)16(19)11-5-3-4-6-12(11)17(15)20/h3-6,9-10H,7-8H2,1-2H3/t9-,10+/m0/s1.
What are the key properties of methyl 2-[(1S,3R)-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate?
methyl 2-[(1S,3R)-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate has a molecular weight of 300.31 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,3R)-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate is sourced from PubChem (CID 14059023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).