(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2-methylprop-2-enoate;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate)

C70H112O22S2 — CID 159677785

About (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2-methylprop-2-enoate;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate)

(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2-methylprop-2-enoate;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate) (PubChem CID 159677785) has the molecular formula C70H112O22S2 and a molecular weight of 1369.78 g/mol. Its IUPAC name is (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2-methylprop-2-enoate;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate).

Molecular Properties

• Compound Name: (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2-methylprop-2-enoate;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate)
• PubChem CID: 159677785
• Molecular Formula: C70H112O22S2
• Molecular Weight: 1369.78 g/mol
• Exact Mass: 1368.71
• IUPAC Name: (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2-methylprop-2-enoate;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate)
• SMILES: C=C(C)C(=O)OC1(CC)CCCCC1.C=C(C)C(=O)OC1C2CC3C1OS(=O)(=O)C3C2.CCC(C)(C)C(=O)OC1C2CC3C1OS(=O)(=O)C3C2.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)(C)C(=O)OC1CCOC1=O.CCC1(OC(=O)C(C)(C)CC)CCCCC1
• InChI: InChI=1S/C14H26O2.C13H20O5S.C12H20O2.C11H14O5S.2C10H16O4/c1-5-13(3,4)12(15)16-14(6-2)10-8-7-9-11-14;1-4-13(2,3)12(14)17-10-7-5-8-9(6-7)19(15,16)18-11(8)10;1-4-12(8-6-5-7-9-12)14-11(13)10(2)3;1-5(2)11(12)15-9-6-3-7-8(4-6)17(13,14)16-10(7)9;2*1-4-10(2,3)9(12)14-7-5-6-13-8(7)11/h5-11H2,1-4H3;7-11H,4-6H2,1-3H3;2,4-9H2,1,3H3;6-10H,1,3-4H2,2H3;2*7H,4-6H2,1-3H3
• InChIKey: MUVFEALMOFVSPU-UHFFFAOYSA-N
• XLogP: 11.94
• TPSA: 297.14 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1369.78
LogP ≤ 5	11.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2-methylprop-2-enoate;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate)?

The IUPAC name of (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2-methylprop-2-enoate;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate) (CID 159677785) is (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2-methylprop-2-enoate;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate).

What is the SMILES notation for (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2-methylprop-2-enoate;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate)?

The canonical SMILES for (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2-methylprop-2-enoate;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate) is C=C(C)C(=O)OC1(CC)CCCCC1.C=C(C)C(=O)OC1C2CC3C1OS(=O)(=O)C3C2.CCC(C)(C)C(=O)OC1C2CC3C1OS(=O)(=O)C3C2.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)(C)C(=O)OC1CCOC1=O.CCC1(OC(=O)C(C)(C)CC)CCCCC1.

What is the InChIKey of (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2-methylprop-2-enoate;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate)?

The InChIKey is MUVFEALMOFVSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2.C13H20O5S.C12H20O2.C11H14O5S.2C10H16O4/c1-5-13(3,4)12(15)16-14(6-2)10-8-7-9-11-14;1-4-13(2,3)12(14)17-10-7-5-8-9(6-7)19(15,16)18-11(8)10;1-4-12(8-6-5-7-9-12)14-11(13)10(2)3;1-5(2)11(12)15-9-6-3-7-8(4-6)17(13,14)16-10(7)9;2*1-4-10(2,3)9(12)14-7-5-6-13-8(7)11/h5-11H2,1-4H3;7-11H,4-6H2,1-3H3;2,4-9H2,1,3H3;6-10H,1,3-4H2,2H3;2*7H,4-6H2,1-3H3.

What are the key properties of (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2-methylprop-2-enoate;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate)?

(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2-methylprop-2-enoate;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate) has a molecular weight of 1369.78 g/mol, XLogP of 11.94, 18 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2-methylprop-2-enoate;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate) is sourced from PubChem (CID 159677785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).