5-acetamido-6-(1,2-dihydroxybutyl)-4-hydroxy-2-[[2-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-1-benzothiophen-5-yl]oxy]oxane-2-carboxylic acid

C32H41NO11S — CID 90193039

About 5-acetamido-6-(1,2-dihydroxybutyl)-4-hydroxy-2-[[2-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-1-benzothiophen-5-yl]oxy]oxane-2-carboxylic acid

5-acetamido-6-(1,2-dihydroxybutyl)-4-hydroxy-2-[[2-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-1-benzothiophen-5-yl]oxy]oxane-2-carboxylic acid (PubChem CID 90193039) has the molecular formula C32H41NO11S and a molecular weight of 647.74 g/mol. Its IUPAC name is 5-acetamido-6-(1,2-dihydroxybutyl)-4-hydroxy-2-[[2-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-1-benzothiophen-5-yl]oxy]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-acetamido-6-(1,2-dihydroxybutyl)-4-hydroxy-2-[[2-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-1-benzothiophen-5-yl]oxy]oxane-2-carboxylic acid
• PubChem CID: 90193039
• Molecular Formula: C32H41NO11S
• Molecular Weight: 647.74 g/mol
• Exact Mass: 647.24
• IUPAC Name: 5-acetamido-6-(1,2-dihydroxybutyl)-4-hydroxy-2-[[2-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-1-benzothiophen-5-yl]oxy]oxane-2-carboxylic acid
• SMILES: CCC(O)C(O)C1OC(Oc2ccc3sc(C4(OC)OOC45C4CC6CC(C4)CC5C6)cc3c2)(C(=O)O)CC(O)C1NC(C)=O
• InChI: InChI=1S/C32H41NO11S/c1-4-22(35)27(37)28-26(33-15(2)34)23(36)14-30(42-28,29(38)39)41-21-5-6-24-18(12-21)13-25(45-24)32(40-3)31(43-44-32)19-8-16-7-17(10-19)11-20(31)9-16/h5-6,12-13,16-17,19-20,22-23,26-28,35-37H,4,7-11,14H2,1-3H3,(H,33,34)(H,38,39)
• InChIKey: HZDFDCBPJYRQMD-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 173.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.74
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-acetamido-6-(1,2-dihydroxybutyl)-4-hydroxy-2-[[2-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-1-benzothiophen-5-yl]oxy]oxane-2-carboxylic acid?

The IUPAC name of 5-acetamido-6-(1,2-dihydroxybutyl)-4-hydroxy-2-[[2-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-1-benzothiophen-5-yl]oxy]oxane-2-carboxylic acid (CID 90193039) is 5-acetamido-6-(1,2-dihydroxybutyl)-4-hydroxy-2-[[2-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-1-benzothiophen-5-yl]oxy]oxane-2-carboxylic acid.

What is the SMILES notation for 5-acetamido-6-(1,2-dihydroxybutyl)-4-hydroxy-2-[[2-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-1-benzothiophen-5-yl]oxy]oxane-2-carboxylic acid?

The canonical SMILES for 5-acetamido-6-(1,2-dihydroxybutyl)-4-hydroxy-2-[[2-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-1-benzothiophen-5-yl]oxy]oxane-2-carboxylic acid is CCC(O)C(O)C1OC(Oc2ccc3sc(C4(OC)OOC45C4CC6CC(C4)CC5C6)cc3c2)(C(=O)O)CC(O)C1NC(C)=O.

What is the InChIKey of 5-acetamido-6-(1,2-dihydroxybutyl)-4-hydroxy-2-[[2-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-1-benzothiophen-5-yl]oxy]oxane-2-carboxylic acid?

The InChIKey is HZDFDCBPJYRQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41NO11S/c1-4-22(35)27(37)28-26(33-15(2)34)23(36)14-30(42-28,29(38)39)41-21-5-6-24-18(12-21)13-25(45-24)32(40-3)31(43-44-32)19-8-16-7-17(10-19)11-20(31)9-16/h5-6,12-13,16-17,19-20,22-23,26-28,35-37H,4,7-11,14H2,1-3H3,(H,33,34)(H,38,39).

What are the key properties of 5-acetamido-6-(1,2-dihydroxybutyl)-4-hydroxy-2-[[2-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-1-benzothiophen-5-yl]oxy]oxane-2-carboxylic acid?

5-acetamido-6-(1,2-dihydroxybutyl)-4-hydroxy-2-[[2-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-1-benzothiophen-5-yl]oxy]oxane-2-carboxylic acid has a molecular weight of 647.74 g/mol, XLogP of 2.80, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-acetamido-6-(1,2-dihydroxybutyl)-4-hydroxy-2-[[2-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-1-benzothiophen-5-yl]oxy]oxane-2-carboxylic acid is sourced from PubChem (CID 90193039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).