[7-(acetyloxymethyl)-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl]methyl acetate;1,7-dimethyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;[7-(hydroxymethyl)-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl]methanol;6-methyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;7-methyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;9-methyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;methyl 5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carboxylate;methyl 5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate

C65H90O42S8 — CID 157483787

About [7-(acetyloxymethyl)-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl]methyl acetate;1,7-dimethyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;[7-(hydroxymethyl)-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl]methanol;6-methyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;7-methyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;9-methyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;methyl 5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carboxylate;methyl 5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate

[7-(acetyloxymethyl)-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl]methyl acetate;1,7-dimethyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;[7-(hydroxymethyl)-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl]methanol;6-methyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;7-methyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;9-methyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;methyl 5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carboxylate;methyl 5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 157483787) has the molecular formula C65H90O42S8 and a molecular weight of 1799.93 g/mol. Its IUPAC name is [7-(acetyloxymethyl)-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl]methyl acetate;1,7-dimethyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;[7-(hydroxymethyl)-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl]methanol;6-methyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;7-methyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;9-methyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;methyl 5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carboxylate;methyl 5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

• Compound Name: [7-(acetyloxymethyl)-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl]methyl acetate;1,7-dimethyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;[7-(hydroxymethyl)-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl]methanol;6-methyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;7-methyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;9-methyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;methyl 5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carboxylate;methyl 5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate
• PubChem CID: 157483787
• Molecular Formula: C65H90O42S8
• Molecular Weight: 1799.93 g/mol
• Exact Mass: 1798.27
• IUPAC Name: [7-(acetyloxymethyl)-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl]methyl acetate;1,7-dimethyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;[7-(hydroxymethyl)-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl]methanol;6-methyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;7-methyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;9-methyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;methyl 5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carboxylate;methyl 5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate
• SMILES: CC(=O)OCC12CC3OS(=O)(=O)C(C1)C3(COC(C)=O)O2.CC12CC3CC(OS1(=O)=O)C2O3.CC12CC3OS(=O)(=O)C(C1)C3(C)O2.CC12OC3CC1OS(=O)(=O)C2C3.CC1C2CC3OS(=O)(=O)C1C3O2.COC(=O)C12CC3CC(OS1(=O)=O)C2O3.COC(=O)C1C2CC3OS(=O)(=O)C1C3O2.O=S1(=O)OC2CC3(CO)CC1C2(CO)O3
• InChI: InChI=1S/C12H16O8S.C8H12O6S.2C8H10O6S.C8H12O4S.3C7H10O4S/c1-7(13)17-5-11-3-9-12(20-11,6-18-8(2)14)10(4-11)21(15,16)19-9;9-3-7-1-5-8(4-10,14-7)6(2-7)15(11,12)13-5;1-12-7(9)8-3-4-2-5(6(8)13-4)14-15(8,10)11;1-12-8(9)5-3-2-4-6(13-3)7(5)15(10,11)14-4;1-7-3-5-8(2,12-7)6(4-7)13(9,10)11-5;1-7-3-4-2-5(6(7)10-4)11-12(7,8)9;1-7-5-2-4(10-7)3-6(7)12(8,9)11-5;1-3-4-2-5-6(10-4)7(3)12(8,9)11-5/h9-10H,3-6H2,1-2H3;5-6,9-10H,1-4H2;4-6H,2-3H2,1H3;3-7H,2H2,1H3;5-6H,3-4H2,1-2H3;2*4-6H,2-3H2,1H3;3-7H,2H2,1H3
• InChIKey: BWLUZBAWFRAOCZ-UHFFFAOYSA-N
• XLogP: -3.50
• TPSA: 566.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 42
• Rotatable Bonds: 8
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1799.93
LogP ≤ 5	-3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [7-(acetyloxymethyl)-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl]methyl acetate;1,7-dimethyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;[7-(hydroxymethyl)-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl]methanol;6-methyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;7-methyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;9-methyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;methyl 5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carboxylate;methyl 5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate?

The IUPAC name of [7-(acetyloxymethyl)-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl]methyl acetate;1,7-dimethyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;[7-(hydroxymethyl)-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl]methanol;6-methyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;7-methyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;9-methyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;methyl 5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carboxylate;methyl 5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 157483787) is [7-(acetyloxymethyl)-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl]methyl acetate;1,7-dimethyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;[7-(hydroxymethyl)-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl]methanol;6-methyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;7-methyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;9-methyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;methyl 5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carboxylate;methyl 5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate.

What is the SMILES notation for [7-(acetyloxymethyl)-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl]methyl acetate;1,7-dimethyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;[7-(hydroxymethyl)-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl]methanol;6-methyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;7-methyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;9-methyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;methyl 5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carboxylate;methyl 5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate?

The canonical SMILES for [7-(acetyloxymethyl)-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl]methyl acetate;1,7-dimethyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;[7-(hydroxymethyl)-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl]methanol;6-methyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;7-methyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;9-methyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;methyl 5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carboxylate;methyl 5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate is CC(=O)OCC12CC3OS(=O)(=O)C(C1)C3(COC(C)=O)O2.CC12CC3CC(OS1(=O)=O)C2O3.CC12CC3OS(=O)(=O)C(C1)C3(C)O2.CC12OC3CC1OS(=O)(=O)C2C3.CC1C2CC3OS(=O)(=O)C1C3O2.COC(=O)C12CC3CC(OS1(=O)=O)C2O3.COC(=O)C1C2CC3OS(=O)(=O)C1C3O2.O=S1(=O)OC2CC3(CO)CC1C2(CO)O3.

What is the InChIKey of [7-(acetyloxymethyl)-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl]methyl acetate;1,7-dimethyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;[7-(hydroxymethyl)-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl]methanol;6-methyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;7-methyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;9-methyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;methyl 5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carboxylate;methyl 5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate?

The InChIKey is BWLUZBAWFRAOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O8S.C8H12O6S.2C8H10O6S.C8H12O4S.3C7H10O4S/c1-7(13)17-5-11-3-9-12(20-11,6-18-8(2)14)10(4-11)21(15,16)19-9;9-3-7-1-5-8(4-10,14-7)6(2-7)15(11,12)13-5;1-12-7(9)8-3-4-2-5(6(8)13-4)14-15(8,10)11;1-12-8(9)5-3-2-4-6(13-3)7(5)15(10,11)14-4;1-7-3-5-8(2,12-7)6(4-7)13(9,10)11-5;1-7-3-4-2-5(6(7)10-4)11-12(7,8)9;1-7-5-2-4(10-7)3-6(7)12(8,9)11-5;1-3-4-2-5-6(10-4)7(3)12(8,9)11-5/h9-10H,3-6H2,1-2H3;5-6,9-10H,1-4H2;4-6H,2-3H2,1H3;3-7H,2H2,1H3;5-6H,3-4H2,1-2H3;2*4-6H,2-3H2,1H3;3-7H,2H2,1H3.

What are the key properties of [7-(acetyloxymethyl)-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl]methyl acetate;1,7-dimethyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;[7-(hydroxymethyl)-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl]methanol;6-methyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;7-methyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;9-methyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;methyl 5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carboxylate;methyl 5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate?

[7-(acetyloxymethyl)-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl]methyl acetate;1,7-dimethyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;[7-(hydroxymethyl)-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl]methanol;6-methyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;7-methyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;9-methyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;methyl 5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carboxylate;methyl 5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 1799.93 g/mol, XLogP of -3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for [7-(acetyloxymethyl)-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl]methyl acetate;1,7-dimethyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;[7-(hydroxymethyl)-5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-1-yl]methanol;6-methyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;7-methyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;9-methyl-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;methyl 5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-6-carboxylate;methyl 5,5-dioxo-4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 157483787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).