1-adamantylmethoxymethyl 4-(2,2-difluorobutanoyloxy)-4-methyladamantane-1-carboxylate

C28H40F2O5 — CID 89089869

IUPAC1-adamantylmethoxymethyl 4-(2,2-difluorobutanoyloxy)-4-methyladamantane-1-carboxylate
SMILESCCC(F)(F)C(=O)OC1(C)C2CC3CC1CC(C(=O)OCOCC14CC5CC(CC(C5)C1)C4)(C3)C2
InChIInChI=1S/C28H40F2O5/c1-3-28(29,30)24(32)35-25(2)21-7-20-8-22(25)14-27(12-20,13-21)23(31)34-16-33-15-26-9-17-4-18(10-26)6-19(5-17)11-26/h17-22H,3-16H2,1-2H3
InChIKeyJDMHQLWZYFQLNW-UHFFFAOYSA-N
MW494.62 g/mol
LogP5.89
Rot. Bonds8

About 1-adamantylmethoxymethyl 4-(2,2-difluorobutanoyloxy)-4-methyladamantane-1-carboxylate

1-adamantylmethoxymethyl 4-(2,2-difluorobutanoyloxy)-4-methyladamantane-1-carboxylate (PubChem CID 89089869) has the molecular formula C28H40F2O5 and a molecular weight of 494.62 g/mol. Its IUPAC name is 1-adamantylmethoxymethyl 4-(2,2-difluorobutanoyloxy)-4-methyladamantane-1-carboxylate.

Molecular Properties

Compound Name1-adamantylmethoxymethyl 4-(2,2-difluorobutanoyloxy)-4-methyladamantane-1-carboxylate
PubChem CID89089869
Molecular FormulaC28H40F2O5
Molecular Weight494.62 g/mol
Exact Mass494.28
IUPAC Name1-adamantylmethoxymethyl 4-(2,2-difluorobutanoyloxy)-4-methyladamantane-1-carboxylate
SMILESCCC(F)(F)C(=O)OC1(C)C2CC3CC1CC(C(=O)OCOCC14CC5CC(CC(C5)C1)C4)(C3)C2
InChIInChI=1S/C28H40F2O5/c1-3-28(29,30)24(32)35-25(2)21-7-20-8-22(25)14-27(12-20,13-21)23(31)34-16-33-15-26-9-17-4-18(10-26)6-19(5-17)11-26/h17-22H,3-16H2,1-2H3
InChIKeyJDMHQLWZYFQLNW-UHFFFAOYSA-N
XLogP5.89
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.62
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate
CID 89089933
1-adamantylmethoxymethyl 2,2-dimethylbutanoate;ethane
CID 91584350
1-adamantylmethoxymethyl 4-[2-(2-methylprop-2-enoyloxy)ethoxy]adamantane-1-carboxylate
CID 89211165
1-adamantylmethoxymethyl 2,2-dimethylbutanoate;2-adamantyloxymethyl 2,2-dimethylbutanoate;methane
CID 158367897
2-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;1-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)-4-methyladamantane-1-carboxylate;[5-(cyclohexylmethoxymethoxy)-2-adamantyl] 2,2-difluoropropanoate;cyclohexylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;phenylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;pentakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone)
CID 159582051
1-adamantylmethyl 2-fluoro-2-methylpropanoate
CID 59602420
[5-(adamantane-1-carbonyloxymethyl)-1'-(2,2-dimethylpropoxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl adamantane-1-carboxylate
CID 163960706
2-fluorobutan-2-yl adamantane-1-carboxylate
CID 158975726
3,3,4,4-tetrafluoropentyl adamantane-1-carboxylate
CID 58122770
4-(adamantane-1-carbonyloxy)-2,2-difluorobutanoic acid
CID 170225372
1-(1-adamantyloxy)ethyl 3-(2,2-difluorobutanoyloxy)adamantane-1-carboxylate
CID 89089903
[1'-(2,2-difluoropropanoyloxy)-5-[(4-oxo-1-adamantyl)methoxymethyl]spiro[1,3-dioxolane-2,4'-adamantane]-4-yl]methyl 4-oxoadamantane-1-carboxylate
CID 170121209

Frequently Asked Questions

What is the IUPAC name of 1-adamantylmethoxymethyl 4-(2,2-difluorobutanoyloxy)-4-methyladamantane-1-carboxylate?
The IUPAC name of 1-adamantylmethoxymethyl 4-(2,2-difluorobutanoyloxy)-4-methyladamantane-1-carboxylate (CID 89089869) is 1-adamantylmethoxymethyl 4-(2,2-difluorobutanoyloxy)-4-methyladamantane-1-carboxylate.
What is the SMILES notation for 1-adamantylmethoxymethyl 4-(2,2-difluorobutanoyloxy)-4-methyladamantane-1-carboxylate?
The canonical SMILES for 1-adamantylmethoxymethyl 4-(2,2-difluorobutanoyloxy)-4-methyladamantane-1-carboxylate is CCC(F)(F)C(=O)OC1(C)C2CC3CC1CC(C(=O)OCOCC14CC5CC(CC(C5)C1)C4)(C3)C2.
What is the InChIKey of 1-adamantylmethoxymethyl 4-(2,2-difluorobutanoyloxy)-4-methyladamantane-1-carboxylate?
The InChIKey is JDMHQLWZYFQLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40F2O5/c1-3-28(29,30)24(32)35-25(2)21-7-20-8-22(25)14-27(12-20,13-21)23(31)34-16-33-15-26-9-17-4-18(10-26)6-19(5-17)11-26/h17-22H,3-16H2,1-2H3.
What are the key properties of 1-adamantylmethoxymethyl 4-(2,2-difluorobutanoyloxy)-4-methyladamantane-1-carboxylate?
1-adamantylmethoxymethyl 4-(2,2-difluorobutanoyloxy)-4-methyladamantane-1-carboxylate has a molecular weight of 494.62 g/mol, XLogP of 5.89, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantylmethoxymethyl 4-(2,2-difluorobutanoyloxy)-4-methyladamantane-1-carboxylate is sourced from PubChem (CID 89089869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).