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

C20H23NO6 — CID 23250201

IUPAC2-[(1S,3S)-1-butyl-10-hydroxy-7-(methylamino)-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid
SMILESCCCC[C@@H]1O[C@H](CC(=O)O)Cc2cc3c(c(O)c21)C(=O)C=C(NC)C3=O
InChIInChI=1S/C20H23NO6/c1-3-4-5-15-17-10(6-11(27-15)8-16(23)24)7-12-18(20(17)26)14(22)9-13(21-2)19(12)25/h7,9,11,15,21,26H,3-6,8H2,1-2H3,(H,23,24)/t11-,15-/m0/s1
InChIKeyUVKXAYFDXPIGGT-NHYWBVRUSA-N
MW373.41 g/mol
LogP2.52
Rot. Bonds6

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

2-[(1S,3S)-1-butyl-10-hydroxy-7-(methylamino)-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid (PubChem CID 23250201) has the molecular formula C20H23NO6 and a molecular weight of 373.41 g/mol. Its IUPAC name is 2-[(1S,3S)-1-butyl-10-hydroxy-7-(methylamino)-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S,3S)-1-butyl-10-hydroxy-7-(methylamino)-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid
PubChem CID23250201
Molecular FormulaC20H23NO6
Molecular Weight373.41 g/mol
Exact Mass373.15
IUPAC Name2-[(1S,3S)-1-butyl-10-hydroxy-7-(methylamino)-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid
SMILESCCCC[C@@H]1O[C@H](CC(=O)O)Cc2cc3c(c(O)c21)C(=O)C=C(NC)C3=O
InChIInChI=1S/C20H23NO6/c1-3-4-5-15-17-10(6-11(27-15)8-16(23)24)7-12-18(20(17)26)14(22)9-13(21-2)19(12)25/h7,9,11,15,21,26H,3-6,8H2,1-2H3,(H,23,24)/t11-,15-/m0/s1
InChIKeyUVKXAYFDXPIGGT-NHYWBVRUSA-N
XLogP2.52
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
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
2-[(1R,3S)-9-hydroxy-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid
CID 3084051
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-[(1R,2S)-2-butyl-4-oxocyclopentyl]acetic acid
CID 90987434
(16R,18S)-5,6,20-trihydroxy-7,18-dimethyl-16-(2-oxopropyl)-8,17-dioxahexacyclo[10.8.0.03,10.04,6.04,9.014,19]icosa-1(12),3(10),13,19-tetraene-2,11-dione
CID 118909258
methyl 2-[(1R,3R)-9-hydroxy-5,10-dioxo-1-propyl-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetate
CID 100978986
2-(5-decyloxolan-2-yl)acetic acid
CID 14377096
1,3-dibutyl-3,4-dihydro-1H-isochromene
CID 90912127
(3R)-7-butyl-6,8-dihydroxy-3-pentyl-3,4-dihydroisochromen-1-one
CID 11012219
2-(6,7-dimethoxy-1-oxo-3,4-dihydroisochromen-3-yl)acetic acid
CID 170585768

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3S)-1-butyl-10-hydroxy-7-(methylamino)-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid?
The IUPAC name of 2-[(1S,3S)-1-butyl-10-hydroxy-7-(methylamino)-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid (CID 23250201) is 2-[(1S,3S)-1-butyl-10-hydroxy-7-(methylamino)-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid.
What is the SMILES notation for 2-[(1S,3S)-1-butyl-10-hydroxy-7-(methylamino)-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid?
The canonical SMILES for 2-[(1S,3S)-1-butyl-10-hydroxy-7-(methylamino)-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid is CCCC[C@@H]1O[C@H](CC(=O)O)Cc2cc3c(c(O)c21)C(=O)C=C(NC)C3=O.
What is the InChIKey of 2-[(1S,3S)-1-butyl-10-hydroxy-7-(methylamino)-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid?
The InChIKey is UVKXAYFDXPIGGT-NHYWBVRUSA-N. The full InChI is InChI=1S/C20H23NO6/c1-3-4-5-15-17-10(6-11(27-15)8-16(23)24)7-12-18(20(17)26)14(22)9-13(21-2)19(12)25/h7,9,11,15,21,26H,3-6,8H2,1-2H3,(H,23,24)/t11-,15-/m0/s1.
What are the key properties of 2-[(1S,3S)-1-butyl-10-hydroxy-7-(methylamino)-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid?
2-[(1S,3S)-1-butyl-10-hydroxy-7-(methylamino)-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid has a molecular weight of 373.41 g/mol, XLogP of 2.52, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3S)-1-butyl-10-hydroxy-7-(methylamino)-6,9-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl]acetic acid is sourced from PubChem (CID 23250201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).