(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;[2-oxo-2-[[3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]ethyl] 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;[3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2,2-dimethylbutanoate

C114H184O34S — CID 158828043

About (3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;[2-oxo-2-[[3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]ethyl] 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;[3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2,2-dimethylbutanoate

(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;[2-oxo-2-[[3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]ethyl] 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;[3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2,2-dimethylbutanoate (PubChem CID 158828043) has the molecular formula C114H184O34S and a molecular weight of 2130.76 g/mol. Its IUPAC name is (3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;[2-oxo-2-[[3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]ethyl] 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;[3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: (3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;[2-oxo-2-[[3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]ethyl] 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;[3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2,2-dimethylbutanoate
• PubChem CID: 158828043
• Molecular Formula: C114H184O34S
• Molecular Weight: 2130.76 g/mol
• Exact Mass: 2129.24
• IUPAC Name: (3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;[2-oxo-2-[[3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]ethyl] 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;[3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OC1(C(C)C)CCCC1.CCC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)OC1C2CC3C1OS(=O)(=O)C3C2.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)(C)C(=O)OC1COC2C(OCOC3C4(C)CCC(C4)C3(C)C)COC12.CCC(C)(C)C(=O)OCC(=O)OC1COC2C(OCOC3C4(C)CCC(C4)C3(C)C)COC12
• InChI: InChI=1S/C25H40O8.C23H38O6.C16H26O4.C14H26O2.C13H20O5S.C13H18O5.C10H16O4/c1-7-23(2,3)22(27)30-13-18(26)33-17-12-29-19-16(11-28-20(17)19)31-14-32-21-24(4,5)15-8-9-25(21,6)10-15;1-7-21(2,3)20(24)29-16-12-26-17-15(11-25-18(16)17)27-13-28-19-22(4,5)14-8-9-23(19,6)10-14;1-4-13(2,3)12(17)20-16-7-11-5-14(18,9-16)8-15(19,6-11)10-16;1-6-13(4,5)12(15)16-14(11(2)3)9-7-8-10-14;1-4-13(2,3)12(14)17-10-7-5-8-9(6-7)19(15,16)18-11(8)10;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11/h15-17,19-21H,7-14H2,1-6H3;14-19H,7-13H2,1-6H3;11,18-19H,4-10H2,1-3H3;11H,6-10H2,1-5H3;7-11H,4-6H2,1-3H3;6-10H,4-5H2,1-3H3;7H,4-6H2,1-3H3
• InChIKey: IWRPQENOBVIIOI-UHFFFAOYSA-N
• XLogP: 16.85
• TPSA: 429.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 34
• Rotatable Bonds: 32
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2130.76
LogP ≤ 5	16.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;[2-oxo-2-[[3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]ethyl] 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;[3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2,2-dimethylbutanoate?

The IUPAC name of (3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;[2-oxo-2-[[3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]ethyl] 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;[3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2,2-dimethylbutanoate (CID 158828043) is (3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;[2-oxo-2-[[3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]ethyl] 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;[3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2,2-dimethylbutanoate.

What is the SMILES notation for (3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;[2-oxo-2-[[3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]ethyl] 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;[3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2,2-dimethylbutanoate?

The canonical SMILES for (3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;[2-oxo-2-[[3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]ethyl] 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;[3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1(C(C)C)CCCC1.CCC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)OC1C2CC3C1OS(=O)(=O)C3C2.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)(C)C(=O)OC1COC2C(OCOC3C4(C)CCC(C4)C3(C)C)COC12.CCC(C)(C)C(=O)OCC(=O)OC1COC2C(OCOC3C4(C)CCC(C4)C3(C)C)COC12.

What is the InChIKey of (3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;[2-oxo-2-[[3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]ethyl] 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;[3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2,2-dimethylbutanoate?

The InChIKey is IWRPQENOBVIIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O8.C23H38O6.C16H26O4.C14H26O2.C13H20O5S.C13H18O5.C10H16O4/c1-7-23(2,3)22(27)30-13-18(26)33-17-12-29-19-16(11-28-20(17)19)31-14-32-21-24(4,5)15-8-9-25(21,6)10-15;1-7-21(2,3)20(24)29-16-12-26-17-15(11-25-18(16)17)27-13-28-19-22(4,5)14-8-9-23(19,6)10-14;1-4-13(2,3)12(17)20-16-7-11-5-14(18,9-16)8-15(19,6-11)10-16;1-6-13(4,5)12(15)16-14(11(2)3)9-7-8-10-14;1-4-13(2,3)12(14)17-10-7-5-8-9(6-7)19(15,16)18-11(8)10;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11/h15-17,19-21H,7-14H2,1-6H3;14-19H,7-13H2,1-6H3;11,18-19H,4-10H2,1-3H3;11H,6-10H2,1-5H3;7-11H,4-6H2,1-3H3;6-10H,4-5H2,1-3H3;7H,4-6H2,1-3H3.

What are the key properties of (3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;[2-oxo-2-[[3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]ethyl] 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;[3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2,2-dimethylbutanoate?

(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;[2-oxo-2-[[3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]ethyl] 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;[3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2,2-dimethylbutanoate has a molecular weight of 2130.76 g/mol, XLogP of 16.85, 32 rotatable bonds, 2 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for (3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;[2-oxo-2-[[3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]ethyl] 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate;[3-[(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 158828043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).