6-[[2-tert-butyl-6-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-1,3-benzothiazol-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C29H37NO10S — CID 89182814

About 6-[[2-tert-butyl-6-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-1,3-benzothiazol-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

6-[[2-tert-butyl-6-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-1,3-benzothiazol-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 89182814) has the molecular formula C29H37NO10S and a molecular weight of 591.68 g/mol. Its IUPAC name is 6-[[2-tert-butyl-6-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-1,3-benzothiazol-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[2-tert-butyl-6-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-1,3-benzothiazol-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 89182814
• Molecular Formula: C29H37NO10S
• Molecular Weight: 591.68 g/mol
• Exact Mass: 591.21
• IUPAC Name: 6-[[2-tert-butyl-6-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-1,3-benzothiazol-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: COC1(c2cc(OC3OC(C(=O)O)C(O)C(O)C3O)c3nc(C(C)(C)C)sc3c2)OOC12C1CC3CC(C1)CC2C3
• InChI: InChI=1S/C29H37NO10S/c1-27(2,3)26-30-19-17(37-25-22(33)20(31)21(32)23(38-25)24(34)35)10-16(11-18(19)41-26)29(36-4)28(39-40-29)14-6-12-5-13(8-14)9-15(28)7-12/h10-15,20-23,25,31-33H,5-9H2,1-4H3,(H,34,35)
• InChIKey: GVTXWDWITHKDKZ-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 157.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.68
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	4
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 6-[[2-tert-butyl-6-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-1,3-benzothiazol-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of 6-[[2-tert-butyl-6-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-1,3-benzothiazol-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 89182814) is 6-[[2-tert-butyl-6-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-1,3-benzothiazol-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for 6-[[2-tert-butyl-6-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-1,3-benzothiazol-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for 6-[[2-tert-butyl-6-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-1,3-benzothiazol-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is COC1(c2cc(OC3OC(C(=O)O)C(O)C(O)C3O)c3nc(C(C)(C)C)sc3c2)OOC12C1CC3CC(C1)CC2C3.

What is the InChIKey of 6-[[2-tert-butyl-6-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-1,3-benzothiazol-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is GVTXWDWITHKDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37NO10S/c1-27(2,3)26-30-19-17(37-25-22(33)20(31)21(32)23(38-25)24(34)35)10-16(11-18(19)41-26)29(36-4)28(39-40-29)14-6-12-5-13(8-14)9-15(28)7-12/h10-15,20-23,25,31-33H,5-9H2,1-4H3,(H,34,35).

What are the key properties of 6-[[2-tert-butyl-6-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-1,3-benzothiazol-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

6-[[2-tert-butyl-6-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-1,3-benzothiazol-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 591.68 g/mol, XLogP of 2.82, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-tert-butyl-6-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-1,3-benzothiazol-4-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 89182814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).