methyl 2-[(1R,3R)-1-butyl-10-hydroxy-7-(methylamino)-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate

C21H25NO6 — CID 101349810

IUPACmethyl 2-[(1R,3R)-1-butyl-10-hydroxy-7-(methylamino)-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate
SMILESCCCC[C@H]1O[C@@H](CC(=O)OC)Cc2cc3c(c(O)c21)C(=O)C=C(NC)C3=O
InChIInChI=1S/C21H25NO6/c1-4-5-6-16-18-11(7-12(28-16)9-17(24)27-3)8-13-19(21(18)26)15(23)10-14(22-2)20(13)25/h8,10,12,16,22,26H,4-7,9H2,1-3H3/t12-,16-/m1/s1
InChIKeyUYRNPFXVHBQMIY-MLGOLLRUSA-N
MW387.43 g/mol
LogP2.61
Rot. Bonds6

About methyl 2-[(1R,3R)-1-butyl-10-hydroxy-7-(methylamino)-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate

methyl 2-[(1R,3R)-1-butyl-10-hydroxy-7-(methylamino)-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate (PubChem CID 101349810) has the molecular formula C21H25NO6 and a molecular weight of 387.43 g/mol. Its IUPAC name is methyl 2-[(1R,3R)-1-butyl-10-hydroxy-7-(methylamino)-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,3R)-1-butyl-10-hydroxy-7-(methylamino)-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate
PubChem CID101349810
Molecular FormulaC21H25NO6
Molecular Weight387.43 g/mol
Exact Mass387.17
IUPAC Namemethyl 2-[(1R,3R)-1-butyl-10-hydroxy-7-(methylamino)-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate
SMILESCCCC[C@H]1O[C@@H](CC(=O)OC)Cc2cc3c(c(O)c21)C(=O)C=C(NC)C3=O
InChIInChI=1S/C21H25NO6/c1-4-5-6-16-18-11(7-12(28-16)9-17(24)27-3)8-13-19(21(18)26)15(23)10-14(22-2)20(13)25/h8,10,12,16,22,26H,4-7,9H2,1-3H3/t12-,16-/m1/s1
InChIKeyUYRNPFXVHBQMIY-MLGOLLRUSA-N
XLogP2.61
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,3R)-1-butyl-10-hydroxy-7-(methylamino)-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate?
The IUPAC name of methyl 2-[(1R,3R)-1-butyl-10-hydroxy-7-(methylamino)-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate (CID 101349810) is methyl 2-[(1R,3R)-1-butyl-10-hydroxy-7-(methylamino)-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate.
What is the SMILES notation for methyl 2-[(1R,3R)-1-butyl-10-hydroxy-7-(methylamino)-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate?
The canonical SMILES for methyl 2-[(1R,3R)-1-butyl-10-hydroxy-7-(methylamino)-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate is CCCC[C@H]1O[C@@H](CC(=O)OC)Cc2cc3c(c(O)c21)C(=O)C=C(NC)C3=O.
What is the InChIKey of methyl 2-[(1R,3R)-1-butyl-10-hydroxy-7-(methylamino)-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate?
The InChIKey is UYRNPFXVHBQMIY-MLGOLLRUSA-N. The full InChI is InChI=1S/C21H25NO6/c1-4-5-6-16-18-11(7-12(28-16)9-17(24)27-3)8-13-19(21(18)26)15(23)10-14(22-2)20(13)25/h8,10,12,16,22,26H,4-7,9H2,1-3H3/t12-,16-/m1/s1.
What are the key properties of methyl 2-[(1R,3R)-1-butyl-10-hydroxy-7-(methylamino)-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate?
methyl 2-[(1R,3R)-1-butyl-10-hydroxy-7-(methylamino)-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate has a molecular weight of 387.43 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,3R)-1-butyl-10-hydroxy-7-(methylamino)-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate is sourced from PubChem (CID 101349810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).