[5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-dimethylpropanoyloxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl adamantane-1-carboxylate;[1'-(2,2-dimethylpropanoyloxymethyl)-5-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 3-hydroxyadamantane-1-carboxylate;[1'-(2,2-dimethylpropanoyloxymethyl)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate;2,2-dimethylpropyl 5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-3-carboxylate

C142H202O33S — CID 159489518

About [5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-dimethylpropanoyloxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl adamantane-1-carboxylate;[1'-(2,2-dimethylpropanoyloxymethyl)-5-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 3-hydroxyadamantane-1-carboxylate;[1'-(2,2-dimethylpropanoyloxymethyl)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate;2,2-dimethylpropyl 5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-3-carboxylate

[5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-dimethylpropanoyloxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl adamantane-1-carboxylate;[1'-(2,2-dimethylpropanoyloxymethyl)-5-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 3-hydroxyadamantane-1-carboxylate;[1'-(2,2-dimethylpropanoyloxymethyl)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate;2,2-dimethylpropyl 5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-3-carboxylate (PubChem CID 159489518) has the molecular formula C142H202O33S and a molecular weight of 2469.21 g/mol. Its IUPAC name is [5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-dimethylpropanoyloxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl adamantane-1-carboxylate;[1'-(2,2-dimethylpropanoyloxymethyl)-5-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 3-hydroxyadamantane-1-carboxylate;[1'-(2,2-dimethylpropanoyloxymethyl)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate;2,2-dimethylpropyl 5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-3-carboxylate.

Molecular Properties

• Compound Name: [5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-dimethylpropanoyloxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl adamantane-1-carboxylate;[1'-(2,2-dimethylpropanoyloxymethyl)-5-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 3-hydroxyadamantane-1-carboxylate;[1'-(2,2-dimethylpropanoyloxymethyl)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate;2,2-dimethylpropyl 5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-3-carboxylate
• PubChem CID: 159489518
• Molecular Formula: C142H202O33S
• Molecular Weight: 2469.21 g/mol
• Exact Mass: 2467.38
• IUPAC Name: [5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-dimethylpropanoyloxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl adamantane-1-carboxylate;[1'-(2,2-dimethylpropanoyloxymethyl)-5-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 3-hydroxyadamantane-1-carboxylate;[1'-(2,2-dimethylpropanoyloxymethyl)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate;2,2-dimethylpropyl 5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-3-carboxylate
• SMILES: CC(C)(C)C(=O)OCC12CC3CC(C1)C1(OCC(COC(=O)C45CC6CC(C4)C(=O)C(C6)C5)(COC(=O)C45CC6CC(C4)C(=O)C(C6)C5)CO1)C(C3)C2.CC(C)(C)C(=O)OCC12CC3CC(C1)C1(OCC(COC(=O)C45CC6CC(CC(C6)C4)C5)(COC(=O)C45CC6CC(CC(C6)C4)C5)CO1)C(C3)C2.CC(C)(C)C(=O)OCC12CC3CC(C1)C1(OCC(COC(=O)C45CC6CC(CC(O)(C6)C4)C5)(COC(=O)C45CC6CC(CC(O)(C6)C4)C5)CO1)C(C3)C2.CC(C)(C)COC(=O)C12CC3CC1C(C3)S(=O)(=O)O2
• InChI: InChI=1S/C43H62O10.C43H58O10.C43H62O8.C13H20O5S/c1-36(2,3)33(44)49-21-37-8-26-6-31(17-37)43(32(7-26)18-37)52-24-38(25-53-43,22-50-34(45)39-9-27-4-28(10-39)14-41(47,13-27)19-39)23-51-35(46)40-11-29-5-30(12-40)16-42(48,15-29)20-40;1-38(2,3)35(46)49-19-39-10-26-8-31(17-39)43(32(9-26)18-39)52-22-40(23-53-43,20-50-36(47)41-11-24-4-27(13-41)33(44)28(5-24)14-41)21-51-37(48)42-12-25-6-29(15-42)34(45)30(7-25)16-42;1-38(2,3)35(44)47-21-39-12-32-10-33(19-39)43(34(11-32)20-39)50-24-40(25-51-43,22-48-36(45)41-13-26-4-27(14-41)6-28(5-26)15-41)23-49-37(46)42-16-29-7-30(17-42)9-31(8-29)18-42;1-12(2,3)7-17-11(14)13-6-8-4-9(13)10(5-8)19(15,16)18-13/h26-32,47-48H,4-25H2,1-3H3;24-32H,4-23H2,1-3H3;26-34H,4-25H2,1-3H3;8-10H,4-7H2,1-3H3
• InChIKey: LXZVHACISTYSOE-UHFFFAOYSA-N
• XLogP: 21.01
• TPSA: 436.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 33
• Rotatable Bonds: 26
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2469.21
LogP ≤ 5	21.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	33

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 [5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-dimethylpropanoyloxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl adamantane-1-carboxylate;[1'-(2,2-dimethylpropanoyloxymethyl)-5-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 3-hydroxyadamantane-1-carboxylate;[1'-(2,2-dimethylpropanoyloxymethyl)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate;2,2-dimethylpropyl 5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-3-carboxylate?

The IUPAC name of [5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-dimethylpropanoyloxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl adamantane-1-carboxylate;[1'-(2,2-dimethylpropanoyloxymethyl)-5-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 3-hydroxyadamantane-1-carboxylate;[1'-(2,2-dimethylpropanoyloxymethyl)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate;2,2-dimethylpropyl 5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-3-carboxylate (CID 159489518) is [5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-dimethylpropanoyloxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl adamantane-1-carboxylate;[1'-(2,2-dimethylpropanoyloxymethyl)-5-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 3-hydroxyadamantane-1-carboxylate;[1'-(2,2-dimethylpropanoyloxymethyl)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate;2,2-dimethylpropyl 5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-3-carboxylate.

What is the SMILES notation for [5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-dimethylpropanoyloxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl adamantane-1-carboxylate;[1'-(2,2-dimethylpropanoyloxymethyl)-5-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 3-hydroxyadamantane-1-carboxylate;[1'-(2,2-dimethylpropanoyloxymethyl)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate;2,2-dimethylpropyl 5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-3-carboxylate?

The canonical SMILES for [5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-dimethylpropanoyloxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl adamantane-1-carboxylate;[1'-(2,2-dimethylpropanoyloxymethyl)-5-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 3-hydroxyadamantane-1-carboxylate;[1'-(2,2-dimethylpropanoyloxymethyl)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate;2,2-dimethylpropyl 5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-3-carboxylate is CC(C)(C)C(=O)OCC12CC3CC(C1)C1(OCC(COC(=O)C45CC6CC(C4)C(=O)C(C6)C5)(COC(=O)C45CC6CC(C4)C(=O)C(C6)C5)CO1)C(C3)C2.CC(C)(C)C(=O)OCC12CC3CC(C1)C1(OCC(COC(=O)C45CC6CC(CC(C6)C4)C5)(COC(=O)C45CC6CC(CC(C6)C4)C5)CO1)C(C3)C2.CC(C)(C)C(=O)OCC12CC3CC(C1)C1(OCC(COC(=O)C45CC6CC(CC(O)(C6)C4)C5)(COC(=O)C45CC6CC(CC(O)(C6)C4)C5)CO1)C(C3)C2.CC(C)(C)COC(=O)C12CC3CC1C(C3)S(=O)(=O)O2.

What is the InChIKey of [5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-dimethylpropanoyloxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl adamantane-1-carboxylate;[1'-(2,2-dimethylpropanoyloxymethyl)-5-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 3-hydroxyadamantane-1-carboxylate;[1'-(2,2-dimethylpropanoyloxymethyl)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate;2,2-dimethylpropyl 5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-3-carboxylate?

The InChIKey is LXZVHACISTYSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H62O10.C43H58O10.C43H62O8.C13H20O5S/c1-36(2,3)33(44)49-21-37-8-26-6-31(17-37)43(32(7-26)18-37)52-24-38(25-53-43,22-50-34(45)39-9-27-4-28(10-39)14-41(47,13-27)19-39)23-51-35(46)40-11-29-5-30(12-40)16-42(48,15-29)20-40;1-38(2,3)35(46)49-19-39-10-26-8-31(17-39)43(32(9-26)18-39)52-22-40(23-53-43,20-50-36(47)41-11-24-4-27(13-41)33(44)28(5-24)14-41)21-51-37(48)42-12-25-6-29(15-42)34(45)30(7-25)16-42;1-38(2,3)35(44)47-21-39-12-32-10-33(19-39)43(34(11-32)20-39)50-24-40(25-51-43,22-48-36(45)41-13-26-4-27(14-41)6-28(5-26)15-41)23-49-37(46)42-16-29-7-30(17-42)9-31(8-29)18-42;1-12(2,3)7-17-11(14)13-6-8-4-9(13)10(5-8)19(15,16)18-13/h26-32,47-48H,4-25H2,1-3H3;24-32H,4-23H2,1-3H3;26-34H,4-25H2,1-3H3;8-10H,4-7H2,1-3H3.

What are the key properties of [5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-dimethylpropanoyloxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl adamantane-1-carboxylate;[1'-(2,2-dimethylpropanoyloxymethyl)-5-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 3-hydroxyadamantane-1-carboxylate;[1'-(2,2-dimethylpropanoyloxymethyl)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate;2,2-dimethylpropyl 5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-3-carboxylate?

[5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-dimethylpropanoyloxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl adamantane-1-carboxylate;[1'-(2,2-dimethylpropanoyloxymethyl)-5-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 3-hydroxyadamantane-1-carboxylate;[1'-(2,2-dimethylpropanoyloxymethyl)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate;2,2-dimethylpropyl 5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-3-carboxylate has a molecular weight of 2469.21 g/mol, XLogP of 21.01, 26 rotatable bonds, 2 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-dimethylpropanoyloxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl adamantane-1-carboxylate;[1'-(2,2-dimethylpropanoyloxymethyl)-5-[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 3-hydroxyadamantane-1-carboxylate;[1'-(2,2-dimethylpropanoyloxymethyl)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate;2,2-dimethylpropyl 5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-3-carboxylate is sourced from PubChem (CID 159489518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).