(4aS,7aR)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-5-sulfonic acid

C18H21NO7S — CID 89027821

About (4aS,7aR)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-5-sulfonic acid

(4aS,7aR)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-5-sulfonic acid (PubChem CID 89027821) has the molecular formula C18H21NO7S and a molecular weight of 395.43 g/mol. Its IUPAC name is (4aS,7aR)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-5-sulfonic acid.

Molecular Properties

• Compound Name: (4aS,7aR)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-5-sulfonic acid
• PubChem CID: 89027821
• Molecular Formula: C18H21NO7S
• Molecular Weight: 395.43 g/mol
• Exact Mass: 395.10
• IUPAC Name: (4aS,7aR)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-5-sulfonic acid
• SMILES: CN1CCC23c4c5ccc(CO)c4O[C@H]2C(=O)CC(S(=O)(=O)O)[C@@]3(O)C1C5
• InChI: InChI=1S/C18H21NO7S/c1-19-5-4-17-14-9-2-3-10(8-20)15(14)26-16(17)11(21)7-13(27(23,24)25)18(17,22)12(19)6-9/h2-3,12-13,16,20,22H,4-8H2,1H3,(H,23,24,25)/t12?,13?,16-,17?,18-/m0/s1
• InChIKey: AMJHFTJTKFOAKB-LRRLQRDXSA-N
• XLogP: -0.60
• TPSA: 124.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.43
LogP ≤ 5	-0.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-5-sulfonic acid?

The IUPAC name of (4aS,7aR)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-5-sulfonic acid (CID 89027821) is (4aS,7aR)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-5-sulfonic acid.

What is the SMILES notation for (4aS,7aR)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-5-sulfonic acid?

The canonical SMILES for (4aS,7aR)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-5-sulfonic acid is CN1CCC23c4c5ccc(CO)c4O[C@H]2C(=O)CC(S(=O)(=O)O)[C@@]3(O)C1C5.

What is the InChIKey of (4aS,7aR)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-5-sulfonic acid?

The InChIKey is AMJHFTJTKFOAKB-LRRLQRDXSA-N. The full InChI is InChI=1S/C18H21NO7S/c1-19-5-4-17-14-9-2-3-10(8-20)15(14)26-16(17)11(21)7-13(27(23,24)25)18(17,22)12(19)6-9/h2-3,12-13,16,20,22H,4-8H2,1H3,(H,23,24,25)/t12?,13?,16-,17?,18-/m0/s1.

What are the key properties of (4aS,7aR)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-5-sulfonic acid?

(4aS,7aR)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-5-sulfonic acid has a molecular weight of 395.43 g/mol, XLogP of -0.60, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,7aR)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-5-sulfonic acid is sourced from PubChem (CID 89027821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).