[5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate;[1'-(2,2-difluoropropanoyloxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate;di(imidazol-1-yl)methanone;5-(imidazole-1-carbonyl)adamantan-2-one;4-oxoadamantane-1-carboxylic acid;bis(triphenylsulfanium);iodide

C126H142F4IN6O22S2+ — CID 158650970

IUPAC[5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate;[1'-(2,2-difluoropropanoyloxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate;di(imidazol-1-yl)methanone;5-(imidazole-1-carbonyl)adamantan-2-one;4-oxoadamantane-1-carboxylic acid;bis(triphenylsulfanium);iodide
SMILESCC(F)(F)C(=O)OC12CC3CC(C1)C1(OCC(CO)(CO)CO1)C(C3)C2.CC(F)(F)C(=O)OC12CC3CC(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.O=C(n1ccnc1)n1ccnc1.O=C1C2CC3CC1CC(C(=O)O)(C3)C2.O=C1C2CC3CC1CC(C(=O)n1ccnc1)(C3)C2.[I-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C40H50F2O10.C18H26F2O6.2C18H15S.C14H16N2O2.C11H14O3.C7H6N4O.HI/c1-35(41,42)32(45)52-39-10-23-6-28(15-39)40(29(7-23)16-39)50-19-36(20-51-40,17-48-33(46)37-8-21-2-24(11-37)30(43)25(3-21)12-37)18-49-34(47)38-9-22-4-26(13-38)31(44)27(5-22)14-38;1-15(19,20)14(23)26-17-4-11-2-12(5-17)18(13(3-11)6-17)24-9-16(7-21,8-22)10-25-18;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;17-12-10-3-9-4-11(12)7-14(5-9,6-10)13(18)16-2-1-15-8-16;12-9-7-1-6-2-8(9)5-11(3-6,4-7)10(13)14;12-7(10-3-1-8-5-10)11-4-2-9-6-11;/h21-29H,2-20H2,1H3;11-13,21-22H,2-10H2,1H3;2*1-15H;1-2,8-11H,3-7H2;6-8H,1-5H2,(H,13,14);1-6H;1H/q;;2*+1;;;;/p-1
InChIKeyGYMVSMQGENXGDT-UHFFFAOYSA-M
MW2359.57 g/mol
LogP17.40
Rot. Bonds20

About [5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate;[1'-(2,2-difluoropropanoyloxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate;di(imidazol-1-yl)methanone;5-(imidazole-1-carbonyl)adamantan-2-one;4-oxoadamantane-1-carboxylic acid;bis(triphenylsulfanium);iodide

[5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate;[1'-(2,2-difluoropropanoyloxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate;di(imidazol-1-yl)methanone;5-(imidazole-1-carbonyl)adamantan-2-one;4-oxoadamantane-1-carboxylic acid;bis(triphenylsulfanium);iodide (PubChem CID 158650970) has the molecular formula C126H142F4IN6O22S2+ and a molecular weight of 2359.57 g/mol. Its IUPAC name is [5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate;[1'-(2,2-difluoropropanoyloxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate;di(imidazol-1-yl)methanone;5-(imidazole-1-carbonyl)adamantan-2-one;4-oxoadamantane-1-carboxylic acid;bis(triphenylsulfanium);iodide.

Molecular Properties

Compound Name[5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate;[1'-(2,2-difluoropropanoyloxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate;di(imidazol-1-yl)methanone;5-(imidazole-1-carbonyl)adamantan-2-one;4-oxoadamantane-1-carboxylic acid;bis(triphenylsulfanium);iodide
PubChem CID158650970
Molecular FormulaC126H142F4IN6O22S2+
Molecular Weight2359.57 g/mol
Exact Mass2357.86
IUPAC Name[5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate;[1'-(2,2-difluoropropanoyloxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate;di(imidazol-1-yl)methanone;5-(imidazole-1-carbonyl)adamantan-2-one;4-oxoadamantane-1-carboxylic acid;bis(triphenylsulfanium);iodide
SMILESCC(F)(F)C(=O)OC12CC3CC(C1)C1(OCC(CO)(CO)CO1)C(C3)C2.CC(F)(F)C(=O)OC12CC3CC(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.O=C(n1ccnc1)n1ccnc1.O=C1C2CC3CC1CC(C(=O)O)(C3)C2.O=C1C2CC3CC1CC(C(=O)n1ccnc1)(C3)C2.[I-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C40H50F2O10.C18H26F2O6.2C18H15S.C14H16N2O2.C11H14O3.C7H6N4O.HI/c1-35(41,42)32(45)52-39-10-23-6-28(15-39)40(29(7-23)16-39)50-19-36(20-51-40,17-48-33(46)37-8-21-2-24(11-37)30(43)25(3-21)12-37)18-49-34(47)38-9-22-4-26(13-38)31(44)27(5-22)14-38;1-15(19,20)14(23)26-17-4-11-2-12(5-17)18(13(3-11)6-17)24-9-16(7-21,8-22)10-25-18;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;17-12-10-3-9-4-11(12)7-14(5-9,6-10)13(18)16-2-1-15-8-16;12-9-7-1-6-2-8(9)5-11(3-6,4-7)10(13)14;12-7(10-3-1-8-5-10)11-4-2-9-6-11;/h21-29H,2-20H2,1H3;11-13,21-22H,2-10H2,1H3;2*1-15H;1-2,8-11H,3-7H2;6-8H,1-5H2,(H,13,14);1-6H;1H/q;;2*+1;;;;/p-1
InChIKeyGYMVSMQGENXGDT-UHFFFAOYSA-M
XLogP17.40
TPSA375.76 Ų
H-Bond Donors3
H-Bond Acceptors27
Rotatable Bonds20
Heavy Atoms161
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002359.57
LogP ≤ 517.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze [5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate;[1'-(2,2-difluoropropanoyloxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate;di(imidazol-1-yl)methanone;5-(imidazole-1-carbonyl)adamantan-2-one;4-oxoadamantane-1-carboxylic acid;bis(triphenylsulfanium);iodide with MolForge

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Related Compounds

CID 157150117
CID 157150117
2,2-Difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;diiodo(iodoiodanuidyl)-lambda3-iodane;5-(1-ethoxyethoxymethyl)adamantan-2-ol;[5-(1-ethoxyethoxymethyl)-2-adamantyl] 2,2-difluoropropanoate;tris(triphenylsulfanium)
CID 157165803
CID 157214538
CID 157214538
2,2-Difluoro-1-imidazol-1-ylpropan-1-one;(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-hydroxyadamantane-1-carboxylate;bis(triphenylsulfanium)
CID 157290376
2,2-Difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;[4-(ethenoxymethyl)cyclohexyl]methanol;[4-(ethenoxymethyl)cyclohexyl]methyl 2,2-difluoropropanoate;tris(triphenylsulfanium);iodide
CID 158176841
Adamantane-1-carboxylate;2-(2,2-difluoropropanoyloxy)ethyl imidazole-1-carboxylate;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;methane;(1-methylpiperidin-4-yl) 2,2-difluoropropanoate;morpholin-4-ylmethyl 2,2-difluoropropanoate;hexakis(triphenylsulfanium);acetate
CID 158620564
2,2-Difluoro-1-imidazol-1-ylpropan-1-one;(diiodo-lambda3-iodanyl)-[[[[[[[[[[[[[[[[[[[[[[[[[(diiodo-lambda3-iodanyl)-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodane;1,4-dioxaspiro[4.5]decan-3-ylmethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;1,4-dioxaspiro[4.5]decan-3-ylmethyl 4-hydroxyadamantane-1-carboxylate;methane;bis(triphenylsulfanium)
CID 158796267
2-Adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;2-adamantylmethoxymethyl 4-hydroxyadamantane-1-carboxylate;bis(2,2-difluoro-1-imidazol-1-ylpropan-1-one);2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-lambda3-iodanyl]-lambda3-iodanyl]-lambda3-iodanyl]-lambda3-iodanyl]-lambda3-iodanyl]-lambda3-iodanyl]-lambda3-iodanyl]-lambda3-iodanyl]-lambda3-iodanyl]-lambda3-iodanyl]-lambda3-iodanyl]-lambda3-iodanyl]-lambda3-iodanyl]-lambda3-iodanyl]-lambda3-iodanyl]-lambda3-iodanyl]-lambda3-iodanyl]-lambda3-iodanyl]-lambda3-iodanyl]-lambda3-iodanyl]-lambda3-iodanyl]-lambda3-iodanyl]-lambda3-iodanyl]-lambda3-iodanyl]-lambda3-iodanyl]-lambda3-iodanyl]-lambda3-iodanyl]-lambda3-iodan
CID 159002231
CID 159102669
CID 159102669
[3-(2,2-Difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;di(imidazol-1-yl)methanone;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;bis(triphenylsulfanium)
CID 159126939
2,2-Difluoro-1-imidazol-1-ylpropan-1-one;[4-(2,2-difluoropropanoyloxy)-2,2,3,3-tetrafluorobutyl] 4-oxoadamantane-1-carboxylate;(2,2,3,3-tetrafluoro-4-hydroxybutyl) 4-oxoadamantane-1-carboxylate;bis(triphenylsulfanium);iodide
CID 159351849
1-Adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;1-adamantylmethoxymethyl 4-hydroxyadamantane-1-carboxylate;bis(2,2-difluoro-1-imidazol-1-ylpropan-1-one);2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;tetrakis(triphenylsulfanium);hydroiodide
CID 159697911

Frequently Asked Questions

What is the IUPAC name of [5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate;[1'-(2,2-difluoropropanoyloxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate;di(imidazol-1-yl)methanone;5-(imidazole-1-carbonyl)adamantan-2-one;4-oxoadamantane-1-carboxylic acid;bis(triphenylsulfanium);iodide?
The IUPAC name of [5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate;[1'-(2,2-difluoropropanoyloxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate;di(imidazol-1-yl)methanone;5-(imidazole-1-carbonyl)adamantan-2-one;4-oxoadamantane-1-carboxylic acid;bis(triphenylsulfanium);iodide (CID 158650970) is [5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate;[1'-(2,2-difluoropropanoyloxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate;di(imidazol-1-yl)methanone;5-(imidazole-1-carbonyl)adamantan-2-one;4-oxoadamantane-1-carboxylic acid;bis(triphenylsulfanium);iodide.
What is the SMILES notation for [5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate;[1'-(2,2-difluoropropanoyloxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate;di(imidazol-1-yl)methanone;5-(imidazole-1-carbonyl)adamantan-2-one;4-oxoadamantane-1-carboxylic acid;bis(triphenylsulfanium);iodide?
The canonical SMILES for [5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate;[1'-(2,2-difluoropropanoyloxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate;di(imidazol-1-yl)methanone;5-(imidazole-1-carbonyl)adamantan-2-one;4-oxoadamantane-1-carboxylic acid;bis(triphenylsulfanium);iodide is CC(F)(F)C(=O)OC12CC3CC(C1)C1(OCC(CO)(CO)CO1)C(C3)C2.CC(F)(F)C(=O)OC12CC3CC(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.O=C(n1ccnc1)n1ccnc1.O=C1C2CC3CC1CC(C(=O)O)(C3)C2.O=C1C2CC3CC1CC(C(=O)n1ccnc1)(C3)C2.[I-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate;[1'-(2,2-difluoropropanoyloxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate;di(imidazol-1-yl)methanone;5-(imidazole-1-carbonyl)adamantan-2-one;4-oxoadamantane-1-carboxylic acid;bis(triphenylsulfanium);iodide?
The InChIKey is GYMVSMQGENXGDT-UHFFFAOYSA-M. The full InChI is InChI=1S/C40H50F2O10.C18H26F2O6.2C18H15S.C14H16N2O2.C11H14O3.C7H6N4O.HI/c1-35(41,42)32(45)52-39-10-23-6-28(15-39)40(29(7-23)16-39)50-19-36(20-51-40,17-48-33(46)37-8-21-2-24(11-37)30(43)25(3-21)12-37)18-49-34(47)38-9-22-4-26(13-38)31(44)27(5-22)14-38;1-15(19,20)14(23)26-17-4-11-2-12(5-17)18(13(3-11)6-17)24-9-16(7-21,8-22)10-25-18;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;17-12-10-3-9-4-11(12)7-14(5-9,6-10)13(18)16-2-1-15-8-16;12-9-7-1-6-2-8(9)5-11(3-6,4-7)10(13)14;12-7(10-3-1-8-5-10)11-4-2-9-6-11;/h21-29H,2-20H2,1H3;11-13,21-22H,2-10H2,1H3;2*1-15H;1-2,8-11H,3-7H2;6-8H,1-5H2,(H,13,14);1-6H;1H/q;;2*+1;;;;/p-1.
What are the key properties of [5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate;[1'-(2,2-difluoropropanoyloxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate;di(imidazol-1-yl)methanone;5-(imidazole-1-carbonyl)adamantan-2-one;4-oxoadamantane-1-carboxylic acid;bis(triphenylsulfanium);iodide?
[5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate;[1'-(2,2-difluoropropanoyloxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate;di(imidazol-1-yl)methanone;5-(imidazole-1-carbonyl)adamantan-2-one;4-oxoadamantane-1-carboxylic acid;bis(triphenylsulfanium);iodide has a molecular weight of 2359.57 g/mol, XLogP of 17.40, 20 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for [5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate;[1'-(2,2-difluoropropanoyloxy)-5-[(4-oxoadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-5-yl]methyl 4-oxoadamantane-1-carboxylate;di(imidazol-1-yl)methanone;5-(imidazole-1-carbonyl)adamantan-2-one;4-oxoadamantane-1-carboxylic acid;bis(triphenylsulfanium);iodide is sourced from PubChem (CID 158650970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).