(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

C22H22N2O8 — CID 136664751

IUPAC(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
SMILESCc1c2c(c(O)c3c(O)cccc13)C(=O)OC2C1[C@H](O)C(O)=C(C(N)=O)C(=O)[C@H]1N(C)C
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/h4-6,13,15,18,20,25-26,28-29H,1-3H3,(H2,23,30)/t13?,15-,18-,20?/m0/s1
InChIKeyNJBJDSKGDDRRJY-PIWQQSIZSA-N
MW442.42 g/mol
LogP0.56
Rot. Bonds3

About (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

(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 (PubChem CID 136664751) has the molecular formula C22H22N2O8 and a molecular weight of 442.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID136664751
Molecular FormulaC22H22N2O8
Molecular Weight442.42 g/mol
Exact Mass442.14
IUPAC Name(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
SMILESCc1c2c(c(O)c3c(O)cccc13)C(=O)OC2C1[C@H](O)C(O)=C(C(N)=O)C(=O)[C@H]1N(C)C
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/h4-6,13,15,18,20,25-26,28-29H,1-3H3,(H2,23,30)/t13?,15-,18-,20?/m0/s1
InChIKeyNJBJDSKGDDRRJY-PIWQQSIZSA-N
XLogP0.56
TPSA170.62 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.42
LogP ≤ 50.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1c2c(c(O)c3c(O)cccc13)C(=O)OC2C1[C@H](O)C(O)=C(C(N)=O)C(=O)[C@H]1N(C)C.
What is the InChIKey of (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?
The InChIKey is NJBJDSKGDDRRJY-PIWQQSIZSA-N. 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/h4-6,13,15,18,20,25-26,28-29H,1-3H3,(H2,23,30)/t13?,15-,18-,20?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 442.42 g/mol, XLogP of 0.56, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 136664751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).