ethane;4λ6-thiatricyclo[4.2.1.03,7]nonane 4,4-dioxide;11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one;oxathiolane 2,2-dioxide;4-oxatricyclo[5.2.1.02,6]decan-3-one;4-oxatricyclo[4.2.1.03,7]nonan-5-one;4-oxatricyclo[4.3.1.13,8]undecan-5-one;oxolan-2-one;spiro[oxolane-3,4'-tetracyclo[6.2.1.13,6.02,7]dodecane]-2-one;1,4,7,7-tetramethyl-2-oxabicyclo[2.2.1]heptan-3-one;thiolane 1,1-dioxide

C103H176O21S3 — CID 161110352

About ethane;4λ6-thiatricyclo[4.2.1.03,7]nonane 4,4-dioxide;11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one;oxathiolane 2,2-dioxide;4-oxatricyclo[5.2.1.02,6]decan-3-one;4-oxatricyclo[4.2.1.03,7]nonan-5-one;4-oxatricyclo[4.3.1.13,8]undecan-5-one;oxolan-2-one;spiro[oxolane-3,4'-tetracyclo[6.2.1.13,6.02,7]dodecane]-2-one;1,4,7,7-tetramethyl-2-oxabicyclo[2.2.1]heptan-3-one;thiolane 1,1-dioxide

ethane;4λ6-thiatricyclo[4.2.1.03,7]nonane 4,4-dioxide;11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one;oxathiolane 2,2-dioxide;4-oxatricyclo[5.2.1.02,6]decan-3-one;4-oxatricyclo[4.2.1.03,7]nonan-5-one;4-oxatricyclo[4.3.1.13,8]undecan-5-one;oxolan-2-one;spiro[oxolane-3,4'-tetracyclo[6.2.1.13,6.02,7]dodecane]-2-one;1,4,7,7-tetramethyl-2-oxabicyclo[2.2.1]heptan-3-one;thiolane 1,1-dioxide (PubChem CID 161110352) has the molecular formula C103H176O21S3 and a molecular weight of 1846.72 g/mol. Its IUPAC name is ethane;4λ6-thiatricyclo[4.2.1.03,7]nonane 4,4-dioxide;11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one;oxathiolane 2,2-dioxide;4-oxatricyclo[5.2.1.02,6]decan-3-one;4-oxatricyclo[4.2.1.03,7]nonan-5-one;4-oxatricyclo[4.3.1.13,8]undecan-5-one;oxolan-2-one;spiro[oxolane-3,4'-tetracyclo[6.2.1.13,6.02,7]dodecane]-2-one;1,4,7,7-tetramethyl-2-oxabicyclo[2.2.1]heptan-3-one;thiolane 1,1-dioxide.

Molecular Properties

• Compound Name: ethane;4λ6-thiatricyclo[4.2.1.03,7]nonane 4,4-dioxide;11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one;oxathiolane 2,2-dioxide;4-oxatricyclo[5.2.1.02,6]decan-3-one;4-oxatricyclo[4.2.1.03,7]nonan-5-one;4-oxatricyclo[4.3.1.13,8]undecan-5-one;oxolan-2-one;spiro[oxolane-3,4'-tetracyclo[6.2.1.13,6.02,7]dodecane]-2-one;1,4,7,7-tetramethyl-2-oxabicyclo[2.2.1]heptan-3-one;thiolane 1,1-dioxide
• PubChem CID: 161110352
• Molecular Formula: C103H176O21S3
• Molecular Weight: 1846.72 g/mol
• Exact Mass: 1845.19
• IUPAC Name: ethane;4λ6-thiatricyclo[4.2.1.03,7]nonane 4,4-dioxide;11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one;oxathiolane 2,2-dioxide;4-oxatricyclo[5.2.1.02,6]decan-3-one;4-oxatricyclo[4.2.1.03,7]nonan-5-one;4-oxatricyclo[4.3.1.13,8]undecan-5-one;oxolan-2-one;spiro[oxolane-3,4'-tetracyclo[6.2.1.13,6.02,7]dodecane]-2-one;1,4,7,7-tetramethyl-2-oxabicyclo[2.2.1]heptan-3-one;thiolane 1,1-dioxide
• SMILES: CC.CC.CC.CC.CC.CC.CC.CC.CC.CC12CCC(C)(C(=O)O1)C2(C)C.O=C1CCCO1.O=C1OC2CC3CC(C2)CC1C3.O=C1OC2CC3CC1C2C3.O=C1OCC2C3CC(C12)C1C2CCC(C2)C31.O=C1OCC2C3CCC(C3)C12.O=C1OCCC12CC1CC2C2C3CCC(C3)C12.O=S1(=O)CC2CC3CC2C1C3.O=S1(=O)CCCC1.O=S1(=O)CCCO1
• InChI: InChI=1S/C15H20O2.C14H18O2.C10H14O2.C10H16O2.C9H12O2.C8H12O2S.C8H10O2.C4H8O2S.C4H6O2.C3H6O3S.9C2H6/c16-14-15(3-4-17-14)7-10-6-11(15)13-9-2-1-8(5-9)12(10)13;15-14-13-9-4-8(10(13)5-16-14)11-6-1-2-7(3-6)12(9)11;11-10-8-2-6-1-7(3-8)5-9(4-6)12-10;1-8(2)9(3)5-6-10(8,4)12-7(9)11;10-9-8-6-2-1-5(3-6)7(8)4-11-9;9-11(10)4-6-1-5-2-7(6)8(11)3-5;9-8-6-2-4-1-5(6)7(3-4)10-8;5-7(6)3-1-2-4-7;5-4-2-1-3-6-4;4-7(5)3-1-2-6-7;9*1-2/h8-13H,1-7H2;6-13H,1-5H2;6-9H,1-5H2;5-6H2,1-4H3;2*5-8H,1-4H2;4-7H,1-3H2;1-4H2;1-3H2;1-3H2;9*1-2H3
• InChIKey: UJPMUATVYRMRMC-UHFFFAOYSA-N
• XLogP: 21.06
• TPSA: 295.75 Ų
• H-Bond Acceptors: 21
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1846.72
LogP ≤ 5	21.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;4λ6-thiatricyclo[4.2.1.03,7]nonane 4,4-dioxide;11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one;oxathiolane 2,2-dioxide;4-oxatricyclo[5.2.1.02,6]decan-3-one;4-oxatricyclo[4.2.1.03,7]nonan-5-one;4-oxatricyclo[4.3.1.13,8]undecan-5-one;oxolan-2-one;spiro[oxolane-3,4'-tetracyclo[6.2.1.13,6.02,7]dodecane]-2-one;1,4,7,7-tetramethyl-2-oxabicyclo[2.2.1]heptan-3-one;thiolane 1,1-dioxide?

The IUPAC name of ethane;4λ6-thiatricyclo[4.2.1.03,7]nonane 4,4-dioxide;11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one;oxathiolane 2,2-dioxide;4-oxatricyclo[5.2.1.02,6]decan-3-one;4-oxatricyclo[4.2.1.03,7]nonan-5-one;4-oxatricyclo[4.3.1.13,8]undecan-5-one;oxolan-2-one;spiro[oxolane-3,4'-tetracyclo[6.2.1.13,6.02,7]dodecane]-2-one;1,4,7,7-tetramethyl-2-oxabicyclo[2.2.1]heptan-3-one;thiolane 1,1-dioxide (CID 161110352) is ethane;4λ6-thiatricyclo[4.2.1.03,7]nonane 4,4-dioxide;11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one;oxathiolane 2,2-dioxide;4-oxatricyclo[5.2.1.02,6]decan-3-one;4-oxatricyclo[4.2.1.03,7]nonan-5-one;4-oxatricyclo[4.3.1.13,8]undecan-5-one;oxolan-2-one;spiro[oxolane-3,4'-tetracyclo[6.2.1.13,6.02,7]dodecane]-2-one;1,4,7,7-tetramethyl-2-oxabicyclo[2.2.1]heptan-3-one;thiolane 1,1-dioxide.

What is the SMILES notation for ethane;4λ6-thiatricyclo[4.2.1.03,7]nonane 4,4-dioxide;11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one;oxathiolane 2,2-dioxide;4-oxatricyclo[5.2.1.02,6]decan-3-one;4-oxatricyclo[4.2.1.03,7]nonan-5-one;4-oxatricyclo[4.3.1.13,8]undecan-5-one;oxolan-2-one;spiro[oxolane-3,4'-tetracyclo[6.2.1.13,6.02,7]dodecane]-2-one;1,4,7,7-tetramethyl-2-oxabicyclo[2.2.1]heptan-3-one;thiolane 1,1-dioxide?

The canonical SMILES for ethane;4λ6-thiatricyclo[4.2.1.03,7]nonane 4,4-dioxide;11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one;oxathiolane 2,2-dioxide;4-oxatricyclo[5.2.1.02,6]decan-3-one;4-oxatricyclo[4.2.1.03,7]nonan-5-one;4-oxatricyclo[4.3.1.13,8]undecan-5-one;oxolan-2-one;spiro[oxolane-3,4'-tetracyclo[6.2.1.13,6.02,7]dodecane]-2-one;1,4,7,7-tetramethyl-2-oxabicyclo[2.2.1]heptan-3-one;thiolane 1,1-dioxide is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC12CCC(C)(C(=O)O1)C2(C)C.O=C1CCCO1.O=C1OC2CC3CC(C2)CC1C3.O=C1OC2CC3CC1C2C3.O=C1OCC2C3CC(C12)C1C2CCC(C2)C31.O=C1OCC2C3CCC(C3)C12.O=C1OCCC12CC1CC2C2C3CCC(C3)C12.O=S1(=O)CC2CC3CC2C1C3.O=S1(=O)CCCC1.O=S1(=O)CCCO1.

What is the InChIKey of ethane;4λ6-thiatricyclo[4.2.1.03,7]nonane 4,4-dioxide;11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one;oxathiolane 2,2-dioxide;4-oxatricyclo[5.2.1.02,6]decan-3-one;4-oxatricyclo[4.2.1.03,7]nonan-5-one;4-oxatricyclo[4.3.1.13,8]undecan-5-one;oxolan-2-one;spiro[oxolane-3,4'-tetracyclo[6.2.1.13,6.02,7]dodecane]-2-one;1,4,7,7-tetramethyl-2-oxabicyclo[2.2.1]heptan-3-one;thiolane 1,1-dioxide?

The InChIKey is UJPMUATVYRMRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2.C14H18O2.C10H14O2.C10H16O2.C9H12O2.C8H12O2S.C8H10O2.C4H8O2S.C4H6O2.C3H6O3S.9C2H6/c16-14-15(3-4-17-14)7-10-6-11(15)13-9-2-1-8(5-9)12(10)13;15-14-13-9-4-8(10(13)5-16-14)11-6-1-2-7(3-6)12(9)11;11-10-8-2-6-1-7(3-8)5-9(4-6)12-10;1-8(2)9(3)5-6-10(8,4)12-7(9)11;10-9-8-6-2-1-5(3-6)7(8)4-11-9;9-11(10)4-6-1-5-2-7(6)8(11)3-5;9-8-6-2-4-1-5(6)7(3-4)10-8;5-7(6)3-1-2-4-7;5-4-2-1-3-6-4;4-7(5)3-1-2-6-7;9*1-2/h8-13H,1-7H2;6-13H,1-5H2;6-9H,1-5H2;5-6H2,1-4H3;2*5-8H,1-4H2;4-7H,1-3H2;1-4H2;1-3H2;1-3H2;9*1-2H3.

What are the key properties of ethane;4λ6-thiatricyclo[4.2.1.03,7]nonane 4,4-dioxide;11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one;oxathiolane 2,2-dioxide;4-oxatricyclo[5.2.1.02,6]decan-3-one;4-oxatricyclo[4.2.1.03,7]nonan-5-one;4-oxatricyclo[4.3.1.13,8]undecan-5-one;oxolan-2-one;spiro[oxolane-3,4'-tetracyclo[6.2.1.13,6.02,7]dodecane]-2-one;1,4,7,7-tetramethyl-2-oxabicyclo[2.2.1]heptan-3-one;thiolane 1,1-dioxide?

ethane;4λ6-thiatricyclo[4.2.1.03,7]nonane 4,4-dioxide;11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one;oxathiolane 2,2-dioxide;4-oxatricyclo[5.2.1.02,6]decan-3-one;4-oxatricyclo[4.2.1.03,7]nonan-5-one;4-oxatricyclo[4.3.1.13,8]undecan-5-one;oxolan-2-one;spiro[oxolane-3,4'-tetracyclo[6.2.1.13,6.02,7]dodecane]-2-one;1,4,7,7-tetramethyl-2-oxabicyclo[2.2.1]heptan-3-one;thiolane 1,1-dioxide has a molecular weight of 1846.72 g/mol, XLogP of 21.06, 0 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;4λ6-thiatricyclo[4.2.1.03,7]nonane 4,4-dioxide;11-oxapentacyclo[6.5.1.13,6.02,7.09,13]pentadecan-10-one;oxathiolane 2,2-dioxide;4-oxatricyclo[5.2.1.02,6]decan-3-one;4-oxatricyclo[4.2.1.03,7]nonan-5-one;4-oxatricyclo[4.3.1.13,8]undecan-5-one;oxolan-2-one;spiro[oxolane-3,4'-tetracyclo[6.2.1.13,6.02,7]dodecane]-2-one;1,4,7,7-tetramethyl-2-oxabicyclo[2.2.1]heptan-3-one;thiolane 1,1-dioxide is sourced from PubChem (CID 161110352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).