4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;ethane;4-oxa-5λ6,8-dithiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4-oxa-8-thiatricyclo[4.2.1.03,7]nonan-5-one;oxathiolane 2,2-dioxide;4-oxatricyclo[4.2.1.03,7]nonan-5-one;1,2-thiazolidine 1,1-dioxide

C79H161NO22S7 — CID 160998459

About 4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;ethane;4-oxa-5λ6,8-dithiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4-oxa-8-thiatricyclo[4.2.1.03,7]nonan-5-one;oxathiolane 2,2-dioxide;4-oxatricyclo[4.2.1.03,7]nonan-5-one;1,2-thiazolidine 1,1-dioxide

4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;ethane;4-oxa-5λ6,8-dithiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4-oxa-8-thiatricyclo[4.2.1.03,7]nonan-5-one;oxathiolane 2,2-dioxide;4-oxatricyclo[4.2.1.03,7]nonan-5-one;1,2-thiazolidine 1,1-dioxide (PubChem CID 160998459) has the molecular formula C79H161NO22S7 and a molecular weight of 1701.61 g/mol. Its IUPAC name is 4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;ethane;4-oxa-5λ6,8-dithiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4-oxa-8-thiatricyclo[4.2.1.03,7]nonan-5-one;oxathiolane 2,2-dioxide;4-oxatricyclo[4.2.1.03,7]nonan-5-one;1,2-thiazolidine 1,1-dioxide.

Molecular Properties

• Compound Name: 4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;ethane;4-oxa-5λ6,8-dithiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4-oxa-8-thiatricyclo[4.2.1.03,7]nonan-5-one;oxathiolane 2,2-dioxide;4-oxatricyclo[4.2.1.03,7]nonan-5-one;1,2-thiazolidine 1,1-dioxide
• PubChem CID: 160998459
• Molecular Formula: C79H161NO22S7
• Molecular Weight: 1701.61 g/mol
• Exact Mass: 1699.96
• IUPAC Name: 4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;ethane;4-oxa-5λ6,8-dithiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4-oxa-8-thiatricyclo[4.2.1.03,7]nonan-5-one;oxathiolane 2,2-dioxide;4-oxatricyclo[4.2.1.03,7]nonan-5-one;1,2-thiazolidine 1,1-dioxide
• SMILES: CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.O=C1OC2CC3CC1C2C3.O=C1OC2CC3CC1C2O3.O=C1OC2CC3CC1C2S3.O=S1(=O)CCCN1.O=S1(=O)CCCO1.O=S1(=O)OC2CC3CC1C2O3.O=S1(=O)OC2CC3CC1C2S3.O=S1(=O)OC2CC3CC2C1C3
• InChI: InChI=1S/C8H10O2.C7H10O3S.C7H8O3.C7H8O2S.C6H8O4S.C6H8O3S2.C3H7NO2S.C3H6O3S.16C2H6/c9-8-6-2-4-1-5(6)7(3-4)10-8;8-11(9)7-3-4-1-5(7)6(2-4)10-11;8-7-4-1-3-2-5(10-7)6(4)9-3;8-7-4-1-3-2-5(9-7)6(4)10-3;7-11(8)5-2-3-1-4(10-11)6(5)9-3;7-11(8)5-2-3-1-4(9-11)6(5)10-3;5-7(6)3-1-2-4-7;4-7(5)3-1-2-6-7;16*1-2/h4-7H,1-3H2;4-7H,1-3H2;2*3-6H,1-2H2;2*3-6H,1-2H2;4H,1-3H2;1-3H2;16*1-2H3
• InChIKey: TVOBECGEWISROU-UHFFFAOYSA-N
• XLogP: 17.84
• TPSA: 317.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 24
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1701.61
LogP ≤ 5	17.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	24

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 4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;ethane;4-oxa-5λ6,8-dithiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4-oxa-8-thiatricyclo[4.2.1.03,7]nonan-5-one;oxathiolane 2,2-dioxide;4-oxatricyclo[4.2.1.03,7]nonan-5-one;1,2-thiazolidine 1,1-dioxide?

The IUPAC name of 4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;ethane;4-oxa-5λ6,8-dithiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4-oxa-8-thiatricyclo[4.2.1.03,7]nonan-5-one;oxathiolane 2,2-dioxide;4-oxatricyclo[4.2.1.03,7]nonan-5-one;1,2-thiazolidine 1,1-dioxide (CID 160998459) is 4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;ethane;4-oxa-5λ6,8-dithiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4-oxa-8-thiatricyclo[4.2.1.03,7]nonan-5-one;oxathiolane 2,2-dioxide;4-oxatricyclo[4.2.1.03,7]nonan-5-one;1,2-thiazolidine 1,1-dioxide.

What is the SMILES notation for 4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;ethane;4-oxa-5λ6,8-dithiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4-oxa-8-thiatricyclo[4.2.1.03,7]nonan-5-one;oxathiolane 2,2-dioxide;4-oxatricyclo[4.2.1.03,7]nonan-5-one;1,2-thiazolidine 1,1-dioxide?

The canonical SMILES for 4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;ethane;4-oxa-5λ6,8-dithiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4-oxa-8-thiatricyclo[4.2.1.03,7]nonan-5-one;oxathiolane 2,2-dioxide;4-oxatricyclo[4.2.1.03,7]nonan-5-one;1,2-thiazolidine 1,1-dioxide is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.O=C1OC2CC3CC1C2C3.O=C1OC2CC3CC1C2O3.O=C1OC2CC3CC1C2S3.O=S1(=O)CCCN1.O=S1(=O)CCCO1.O=S1(=O)OC2CC3CC1C2O3.O=S1(=O)OC2CC3CC1C2S3.O=S1(=O)OC2CC3CC2C1C3.

What is the InChIKey of 4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;ethane;4-oxa-5λ6,8-dithiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4-oxa-8-thiatricyclo[4.2.1.03,7]nonan-5-one;oxathiolane 2,2-dioxide;4-oxatricyclo[4.2.1.03,7]nonan-5-one;1,2-thiazolidine 1,1-dioxide?

The InChIKey is TVOBECGEWISROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2.C7H10O3S.C7H8O3.C7H8O2S.C6H8O4S.C6H8O3S2.C3H7NO2S.C3H6O3S.16C2H6/c9-8-6-2-4-1-5(6)7(3-4)10-8;8-11(9)7-3-4-1-5(7)6(2-4)10-11;8-7-4-1-3-2-5(10-7)6(4)9-3;8-7-4-1-3-2-5(9-7)6(4)10-3;7-11(8)5-2-3-1-4(10-11)6(5)9-3;7-11(8)5-2-3-1-4(9-11)6(5)10-3;5-7(6)3-1-2-4-7;4-7(5)3-1-2-6-7;16*1-2/h4-7H,1-3H2;4-7H,1-3H2;2*3-6H,1-2H2;2*3-6H,1-2H2;4H,1-3H2;1-3H2;16*1-2H3.

What are the key properties of 4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;ethane;4-oxa-5λ6,8-dithiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4-oxa-8-thiatricyclo[4.2.1.03,7]nonan-5-one;oxathiolane 2,2-dioxide;4-oxatricyclo[4.2.1.03,7]nonan-5-one;1,2-thiazolidine 1,1-dioxide?

4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;ethane;4-oxa-5λ6,8-dithiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4-oxa-8-thiatricyclo[4.2.1.03,7]nonan-5-one;oxathiolane 2,2-dioxide;4-oxatricyclo[4.2.1.03,7]nonan-5-one;1,2-thiazolidine 1,1-dioxide has a molecular weight of 1701.61 g/mol, XLogP of 17.84, 0 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4,8-dioxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;ethane;4-oxa-5λ6,8-dithiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide;4-oxa-8-thiatricyclo[4.2.1.03,7]nonan-5-one;oxathiolane 2,2-dioxide;4-oxatricyclo[4.2.1.03,7]nonan-5-one;1,2-thiazolidine 1,1-dioxide is sourced from PubChem (CID 160998459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).