(4S,4aS,6S,8aS)-4-(dimethylamino)-2,7,8,8a-tetrahydroxy-6-[(1R)-4-hydroxy-1-methyl-3-oxo-2-benzofuran-1-yl]-1,3-dioxo-4,4a,5,6-tetrahydronaphthalene-2-carboxamide

C22H24N2O10 — CID 162345068

About (4S,4aS,6S,8aS)-4-(dimethylamino)-2,7,8,8a-tetrahydroxy-6-[(1R)-4-hydroxy-1-methyl-3-oxo-2-benzofuran-1-yl]-1,3-dioxo-4,4a,5,6-tetrahydronaphthalene-2-carboxamide

(4S,4aS,6S,8aS)-4-(dimethylamino)-2,7,8,8a-tetrahydroxy-6-[(1R)-4-hydroxy-1-methyl-3-oxo-2-benzofuran-1-yl]-1,3-dioxo-4,4a,5,6-tetrahydronaphthalene-2-carboxamide (PubChem CID 162345068) has the molecular formula C22H24N2O10 and a molecular weight of 476.44 g/mol. Its IUPAC name is (4S,4aS,6S,8aS)-4-(dimethylamino)-2,7,8,8a-tetrahydroxy-6-[(1R)-4-hydroxy-1-methyl-3-oxo-2-benzofuran-1-yl]-1,3-dioxo-4,4a,5,6-tetrahydronaphthalene-2-carboxamide.

Molecular Properties

• Compound Name: (4S,4aS,6S,8aS)-4-(dimethylamino)-2,7,8,8a-tetrahydroxy-6-[(1R)-4-hydroxy-1-methyl-3-oxo-2-benzofuran-1-yl]-1,3-dioxo-4,4a,5,6-tetrahydronaphthalene-2-carboxamide
• PubChem CID: 162345068
• Molecular Formula: C22H24N2O10
• Molecular Weight: 476.44 g/mol
• Exact Mass: 476.14
• IUPAC Name: (4S,4aS,6S,8aS)-4-(dimethylamino)-2,7,8,8a-tetrahydroxy-6-[(1R)-4-hydroxy-1-methyl-3-oxo-2-benzofuran-1-yl]-1,3-dioxo-4,4a,5,6-tetrahydronaphthalene-2-carboxamide
• SMILES: CN(C)[C@@H]1C(=O)C(O)(C(N)=O)C(=O)[C@@]2(O)C(O)=C(O)[C@@H]([C@@]3(C)OC(=O)c4c(O)cccc43)C[C@@H]12
• InChI: InChI=1S/C22H24N2O10/c1-20(8-5-4-6-11(25)12(8)17(29)34-20)10-7-9-13(24(2)3)15(27)22(33,19(23)31)18(30)21(9,32)16(28)14(10)26/h4-6,9-10,13,25-26,28,32-33H,7H2,1-3H3,(H2,23,31)/t9-,10-,13-,20-,21-,22?/m0/s1
• InChIKey: CNBDKTYDTJLNCP-KMMNVJATSA-N
• XLogP: -1.23
• TPSA: 207.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	476.44
LogP ≤ 5	-1.23
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,6S,8aS)-4-(dimethylamino)-2,7,8,8a-tetrahydroxy-6-[(1R)-4-hydroxy-1-methyl-3-oxo-2-benzofuran-1-yl]-1,3-dioxo-4,4a,5,6-tetrahydronaphthalene-2-carboxamide?

The IUPAC name of (4S,4aS,6S,8aS)-4-(dimethylamino)-2,7,8,8a-tetrahydroxy-6-[(1R)-4-hydroxy-1-methyl-3-oxo-2-benzofuran-1-yl]-1,3-dioxo-4,4a,5,6-tetrahydronaphthalene-2-carboxamide (CID 162345068) is (4S,4aS,6S,8aS)-4-(dimethylamino)-2,7,8,8a-tetrahydroxy-6-[(1R)-4-hydroxy-1-methyl-3-oxo-2-benzofuran-1-yl]-1,3-dioxo-4,4a,5,6-tetrahydronaphthalene-2-carboxamide.

What is the SMILES notation for (4S,4aS,6S,8aS)-4-(dimethylamino)-2,7,8,8a-tetrahydroxy-6-[(1R)-4-hydroxy-1-methyl-3-oxo-2-benzofuran-1-yl]-1,3-dioxo-4,4a,5,6-tetrahydronaphthalene-2-carboxamide?

The canonical SMILES for (4S,4aS,6S,8aS)-4-(dimethylamino)-2,7,8,8a-tetrahydroxy-6-[(1R)-4-hydroxy-1-methyl-3-oxo-2-benzofuran-1-yl]-1,3-dioxo-4,4a,5,6-tetrahydronaphthalene-2-carboxamide is CN(C)[C@@H]1C(=O)C(O)(C(N)=O)C(=O)[C@@]2(O)C(O)=C(O)[C@@H]([C@@]3(C)OC(=O)c4c(O)cccc43)C[C@@H]12.

What is the InChIKey of (4S,4aS,6S,8aS)-4-(dimethylamino)-2,7,8,8a-tetrahydroxy-6-[(1R)-4-hydroxy-1-methyl-3-oxo-2-benzofuran-1-yl]-1,3-dioxo-4,4a,5,6-tetrahydronaphthalene-2-carboxamide?

The InChIKey is CNBDKTYDTJLNCP-KMMNVJATSA-N. The full InChI is InChI=1S/C22H24N2O10/c1-20(8-5-4-6-11(25)12(8)17(29)34-20)10-7-9-13(24(2)3)15(27)22(33,19(23)31)18(30)21(9,32)16(28)14(10)26/h4-6,9-10,13,25-26,28,32-33H,7H2,1-3H3,(H2,23,31)/t9-,10-,13-,20-,21-,22?/m0/s1.

What are the key properties of (4S,4aS,6S,8aS)-4-(dimethylamino)-2,7,8,8a-tetrahydroxy-6-[(1R)-4-hydroxy-1-methyl-3-oxo-2-benzofuran-1-yl]-1,3-dioxo-4,4a,5,6-tetrahydronaphthalene-2-carboxamide?

(4S,4aS,6S,8aS)-4-(dimethylamino)-2,7,8,8a-tetrahydroxy-6-[(1R)-4-hydroxy-1-methyl-3-oxo-2-benzofuran-1-yl]-1,3-dioxo-4,4a,5,6-tetrahydronaphthalene-2-carboxamide has a molecular weight of 476.44 g/mol, XLogP of -1.23, 3 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,4aS,6S,8aS)-4-(dimethylamino)-2,7,8,8a-tetrahydroxy-6-[(1R)-4-hydroxy-1-methyl-3-oxo-2-benzofuran-1-yl]-1,3-dioxo-4,4a,5,6-tetrahydronaphthalene-2-carboxamide is sourced from PubChem (CID 162345068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).