[(1R,3R,4S)-6-methoxy-1,3-dimethyl-5,8-dioxo-3,4-dihydro-1H-isochromen-4-yl] acetate

C14H16O6 — CID 12027166

IUPAC[(1R,3R,4S)-6-methoxy-1,3-dimethyl-5,8-dioxo-3,4-dihydro-1H-isochromen-4-yl] acetate
SMILESCOC1=CC(=O)C2=C(C1=O)[C@H](OC(C)=O)[C@@H](C)O[C@@H]2C
InChIInChI=1S/C14H16O6/c1-6-11-9(16)5-10(18-4)13(17)12(11)14(7(2)19-6)20-8(3)15/h5-7,14H,1-4H3/t6-,7-,14-/m1/s1
InChIKeyQOEZUXAGRBFMGB-CZQYDQBASA-N
MW280.28 g/mol
LogP0.70
Rot. Bonds2

About [(1R,3R,4S)-6-methoxy-1,3-dimethyl-5,8-dioxo-3,4-dihydro-1H-isochromen-4-yl] acetate

[(1R,3R,4S)-6-methoxy-1,3-dimethyl-5,8-dioxo-3,4-dihydro-1H-isochromen-4-yl] acetate (PubChem CID 12027166) has the molecular formula C14H16O6 and a molecular weight of 280.28 g/mol. Its IUPAC name is [(1R,3R,4S)-6-methoxy-1,3-dimethyl-5,8-dioxo-3,4-dihydro-1H-isochromen-4-yl] acetate.

Molecular Properties

Compound Name[(1R,3R,4S)-6-methoxy-1,3-dimethyl-5,8-dioxo-3,4-dihydro-1H-isochromen-4-yl] acetate
PubChem CID12027166
Molecular FormulaC14H16O6
Molecular Weight280.28 g/mol
Exact Mass280.09
IUPAC Name[(1R,3R,4S)-6-methoxy-1,3-dimethyl-5,8-dioxo-3,4-dihydro-1H-isochromen-4-yl] acetate
SMILESCOC1=CC(=O)C2=C(C1=O)[C@H](OC(C)=O)[C@@H](C)O[C@@H]2C
InChIInChI=1S/C14H16O6/c1-6-11-9(16)5-10(18-4)13(17)12(11)14(7(2)19-6)20-8(3)15/h5-7,14H,1-4H3/t6-,7-,14-/m1/s1
InChIKeyQOEZUXAGRBFMGB-CZQYDQBASA-N
XLogP0.70
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4S)-6-methoxy-1,3-dimethyl-5,8-dioxo-3,4-dihydro-1H-isochromen-4-yl] acetate?
The IUPAC name of [(1R,3R,4S)-6-methoxy-1,3-dimethyl-5,8-dioxo-3,4-dihydro-1H-isochromen-4-yl] acetate (CID 12027166) is [(1R,3R,4S)-6-methoxy-1,3-dimethyl-5,8-dioxo-3,4-dihydro-1H-isochromen-4-yl] acetate.
What is the SMILES notation for [(1R,3R,4S)-6-methoxy-1,3-dimethyl-5,8-dioxo-3,4-dihydro-1H-isochromen-4-yl] acetate?
The canonical SMILES for [(1R,3R,4S)-6-methoxy-1,3-dimethyl-5,8-dioxo-3,4-dihydro-1H-isochromen-4-yl] acetate is COC1=CC(=O)C2=C(C1=O)[C@H](OC(C)=O)[C@@H](C)O[C@@H]2C.
What is the InChIKey of [(1R,3R,4S)-6-methoxy-1,3-dimethyl-5,8-dioxo-3,4-dihydro-1H-isochromen-4-yl] acetate?
The InChIKey is QOEZUXAGRBFMGB-CZQYDQBASA-N. The full InChI is InChI=1S/C14H16O6/c1-6-11-9(16)5-10(18-4)13(17)12(11)14(7(2)19-6)20-8(3)15/h5-7,14H,1-4H3/t6-,7-,14-/m1/s1.
What are the key properties of [(1R,3R,4S)-6-methoxy-1,3-dimethyl-5,8-dioxo-3,4-dihydro-1H-isochromen-4-yl] acetate?
[(1R,3R,4S)-6-methoxy-1,3-dimethyl-5,8-dioxo-3,4-dihydro-1H-isochromen-4-yl] acetate has a molecular weight of 280.28 g/mol, XLogP of 0.70, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,4S)-6-methoxy-1,3-dimethyl-5,8-dioxo-3,4-dihydro-1H-isochromen-4-yl] acetate is sourced from PubChem (CID 12027166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).