[(1S,5R,6R)-3-carbamoyl-6-[(1S)-4,5-dihydroxy-9-methyl-3-oxo-1H-benzo[f][2]benzofuran-1-yl]-2,5-dihydroxy-4-oxocyclohex-2-en-1-yl]-dimethylazanium

C22H23N2O8+ — CID 54694054

IUPAC[(1S,5R,6R)-3-carbamoyl-6-[(1S)-4,5-dihydroxy-9-methyl-3-oxo-1H-benzo[f][2]benzofuran-1-yl]-2,5-dihydroxy-4-oxocyclohex-2-en-1-yl]-dimethylazanium
SMILESCc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@@H]1[C@H]([NH+](C)C)C(O)=C(C(N)=O)C(=O)[C@@H]1O
InChIInChI=1S/C22H22N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)20(32-22(12)31)13-15(24(2)3)17(27)14(21(23)30)19(29)18(13)28/h4-6,13,15,18,20,25-28H,1-3H3,(H2,23,30)/p+1/t13-,15+,18-,20-/m1/s1
InChIKeyDRKMHDAKULCOKQ-UHWHQUHESA-O
MW443.43 g/mol
LogP-0.86
Rot. Bonds3

About [(1S,5R,6R)-3-carbamoyl-6-[(1S)-4,5-dihydroxy-9-methyl-3-oxo-1H-benzo[f][2]benzofuran-1-yl]-2,5-dihydroxy-4-oxocyclohex-2-en-1-yl]-dimethylazanium

[(1S,5R,6R)-3-carbamoyl-6-[(1S)-4,5-dihydroxy-9-methyl-3-oxo-1H-benzo[f][2]benzofuran-1-yl]-2,5-dihydroxy-4-oxocyclohex-2-en-1-yl]-dimethylazanium (PubChem CID 54694054) has the molecular formula C22H23N2O8+ and a molecular weight of 443.43 g/mol. Its IUPAC name is [(1S,5R,6R)-3-carbamoyl-6-[(1S)-4,5-dihydroxy-9-methyl-3-oxo-1H-benzo[f][2]benzofuran-1-yl]-2,5-dihydroxy-4-oxocyclohex-2-en-1-yl]-dimethylazanium.

Molecular Properties

Compound Name[(1S,5R,6R)-3-carbamoyl-6-[(1S)-4,5-dihydroxy-9-methyl-3-oxo-1H-benzo[f][2]benzofuran-1-yl]-2,5-dihydroxy-4-oxocyclohex-2-en-1-yl]-dimethylazanium
PubChem CID54694054
Molecular FormulaC22H23N2O8+
Molecular Weight443.43 g/mol
Exact Mass443.14
IUPAC Name[(1S,5R,6R)-3-carbamoyl-6-[(1S)-4,5-dihydroxy-9-methyl-3-oxo-1H-benzo[f][2]benzofuran-1-yl]-2,5-dihydroxy-4-oxocyclohex-2-en-1-yl]-dimethylazanium
SMILESCc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@@H]1[C@H]([NH+](C)C)C(O)=C(C(N)=O)C(=O)[C@@H]1O
InChIInChI=1S/C22H22N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)20(32-22(12)31)13-15(24(2)3)17(27)14(21(23)30)19(29)18(13)28/h4-6,13,15,18,20,25-28H,1-3H3,(H2,23,30)/p+1/t13-,15+,18-,20-/m1/s1
InChIKeyDRKMHDAKULCOKQ-UHWHQUHESA-O
XLogP-0.86
TPSA171.82 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.43
LogP ≤ 5-0.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze [(1S,5R,6R)-3-carbamoyl-6-[(1S)-4,5-dihydroxy-9-methyl-3-oxo-1H-benzo[f][2]benzofuran-1-yl]-2,5-dihydroxy-4-oxocyclohex-2-en-1-yl]-dimethylazanium with MolForge

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Related Compounds

[(1S,5R,6R)-3-carbamoyl-6-[(1R)-4,5-dihydroxy-9-methyl-3-oxo-1H-benzo[f][2]benzofuran-1-yl]-2,5-dihydroxy-4-oxocyclohex-2-en-1-yl]-dimethylazanium
CID 54694056
(3R,4S,5S)-4-[(1R)-4,5-dihydroxy-9-methyl-3-oxo-1H-benzo[f][2]benzofuran-1-yl]-3-(dimethylamino)-2,5-dihydroxy-6-oxocyclohexene-1-carboxamide
CID 124632447
(3S,5S)-4-(4,5-dihydroxy-9-methyl-3-oxo-1H-benzo[f][2]benzofuran-1-yl)-5-(dimethylamino)-2,3-dihydroxy-6-oxocyclohexene-1-carboxamide
CID 136664751
(4S,4aS,12aR)-1,10,11,12a-tetrahydroxy-6-methyl-4-(methylamino)-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-carboxamide
CID 122198285
3-carbamoyl-4a,6,7-trihydroxy-11-methyl-1,4,5-trioxo-12,12a-dihydrotetracen-2-olate
CID 163184974
(4aS,12aR)-4-(dimethylamino)-10,11,12a-trihydroxy-3,6-dimethyl-1-methylidene-12-oxo-4a,5-dihydro-4H-tetracene-2-carboxamide
CID 143580526
13,17-dihydroxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3,5,7,12,14(18)-hexaene-4-carbaldehyde
CID 118343578
(1R,4aR)-3-acetyl-1-amino-4,4a,6,7,12-pentahydroxy-8,11-dimethyl-12,12a-dihydro-1H-tetracene-2,5-dione
CID 44633489
1-hydroxy-3-oxo-1H-2-benzofuran-5-carboxamide
CID 163933343
[(1S,4aR,11S,11aR,12S,12aR)-3-carbamoyl-4,4a,6,7,11,12-hexahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]-dimethylazanium
CID 54712927
(3R,4R)-4-acetyl-10-[(1S,2S)-1-acetyl-2,5,10-trihydroxy-2-methyl-4-oxo-1,3-dihydroanthracen-9-yl]-3,8,9-trihydroxy-3-methyl-2,4-dihydroanthracen-1-one
CID 155859116
(4R)-4,8-dihydroxy-3,5-dimethyl-3,4-dihydroisochromen-1-one
CID 101415408

Frequently Asked Questions

What is the IUPAC name of [(1S,5R,6R)-3-carbamoyl-6-[(1S)-4,5-dihydroxy-9-methyl-3-oxo-1H-benzo[f][2]benzofuran-1-yl]-2,5-dihydroxy-4-oxocyclohex-2-en-1-yl]-dimethylazanium?
The IUPAC name of [(1S,5R,6R)-3-carbamoyl-6-[(1S)-4,5-dihydroxy-9-methyl-3-oxo-1H-benzo[f][2]benzofuran-1-yl]-2,5-dihydroxy-4-oxocyclohex-2-en-1-yl]-dimethylazanium (CID 54694054) is [(1S,5R,6R)-3-carbamoyl-6-[(1S)-4,5-dihydroxy-9-methyl-3-oxo-1H-benzo[f][2]benzofuran-1-yl]-2,5-dihydroxy-4-oxocyclohex-2-en-1-yl]-dimethylazanium.
What is the SMILES notation for [(1S,5R,6R)-3-carbamoyl-6-[(1S)-4,5-dihydroxy-9-methyl-3-oxo-1H-benzo[f][2]benzofuran-1-yl]-2,5-dihydroxy-4-oxocyclohex-2-en-1-yl]-dimethylazanium?
The canonical SMILES for [(1S,5R,6R)-3-carbamoyl-6-[(1S)-4,5-dihydroxy-9-methyl-3-oxo-1H-benzo[f][2]benzofuran-1-yl]-2,5-dihydroxy-4-oxocyclohex-2-en-1-yl]-dimethylazanium is Cc1c2c(c(O)c3c(O)cccc13)C(=O)O[C@H]2[C@@H]1[C@H]([NH+](C)C)C(O)=C(C(N)=O)C(=O)[C@@H]1O.
What is the InChIKey of [(1S,5R,6R)-3-carbamoyl-6-[(1S)-4,5-dihydroxy-9-methyl-3-oxo-1H-benzo[f][2]benzofuran-1-yl]-2,5-dihydroxy-4-oxocyclohex-2-en-1-yl]-dimethylazanium?
The InChIKey is DRKMHDAKULCOKQ-UHWHQUHESA-O. The full InChI is InChI=1S/C22H22N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)20(32-22(12)31)13-15(24(2)3)17(27)14(21(23)30)19(29)18(13)28/h4-6,13,15,18,20,25-28H,1-3H3,(H2,23,30)/p+1/t13-,15+,18-,20-/m1/s1.
What are the key properties of [(1S,5R,6R)-3-carbamoyl-6-[(1S)-4,5-dihydroxy-9-methyl-3-oxo-1H-benzo[f][2]benzofuran-1-yl]-2,5-dihydroxy-4-oxocyclohex-2-en-1-yl]-dimethylazanium?
[(1S,5R,6R)-3-carbamoyl-6-[(1S)-4,5-dihydroxy-9-methyl-3-oxo-1H-benzo[f][2]benzofuran-1-yl]-2,5-dihydroxy-4-oxocyclohex-2-en-1-yl]-dimethylazanium has a molecular weight of 443.43 g/mol, XLogP of -0.86, 3 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R,6R)-3-carbamoyl-6-[(1S)-4,5-dihydroxy-9-methyl-3-oxo-1H-benzo[f][2]benzofuran-1-yl]-2,5-dihydroxy-4-oxocyclohex-2-en-1-yl]-dimethylazanium is sourced from PubChem (CID 54694054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).