1-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate

C26H36F2O5 — CID 89089933

IUPAC1-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate
SMILESCC(F)(F)C(=O)OC1C2CC3CC1CC(C(=O)OCOCC14CC5CC(CC(C5)C1)C4)(C3)C2
InChIInChI=1S/C26H36F2O5/c1-24(27,28)22(29)33-21-19-5-18-6-20(21)12-26(10-18,11-19)23(30)32-14-31-13-25-7-15-2-16(8-25)4-17(3-15)9-25/h15-21H,2-14H2,1H3
InChIKeyJBRGPAUANUKZRN-UHFFFAOYSA-N
MW466.57 g/mol
LogP5.11
Rot. Bonds7

About 1-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate

1-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate (PubChem CID 89089933) has the molecular formula C26H36F2O5 and a molecular weight of 466.57 g/mol. Its IUPAC name is 1-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate.

Molecular Properties

Compound Name1-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate
PubChem CID89089933
Molecular FormulaC26H36F2O5
Molecular Weight466.57 g/mol
Exact Mass466.25
IUPAC Name1-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate
SMILESCC(F)(F)C(=O)OC1C2CC3CC1CC(C(=O)OCOCC14CC5CC(CC(C5)C1)C4)(C3)C2
InChIInChI=1S/C26H36F2O5/c1-24(27,28)22(29)33-21-19-5-18-6-20(21)12-26(10-18,11-19)23(30)32-14-31-13-25-7-15-2-16(8-25)4-17(3-15)9-25/h15-21H,2-14H2,1H3
InChIKeyJBRGPAUANUKZRN-UHFFFAOYSA-N
XLogP5.11
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.57
LogP ≤ 55.11
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-methylprop-2-enoyloxy)ethoxy]adamantane-1-carboxylate
CID 89211165
2-adamantyloxymethyl 4-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate
CID 89211255
1-adamantylmethoxymethyl 4-(2,2-difluorobutanoyloxy)-4-methyladamantane-1-carboxylate
CID 89089869
1,1-difluoro-2-[[5-(methoxymethoxycarbonyl)-2-adamantyl]oxy]-2-oxoethanesulfonic acid
CID 88984238
(5-hydroxy-2-adamantyl) 2,2-difluoropropanoate
CID 58108063
2-[[4-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl]methoxy]ethyl 2,2-difluoropropanoate
CID 70935484
1,4-dioxaspiro[4.5]decan-3-ylmethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate
CID 67891232
1-adamantylmethoxymethyl 2,2-dimethylbutanoate;ethane
CID 91584350
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
2-adamantyloxymethyl 4-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;tris(4-methylphenyl)sulfanium
CID 157258048
2-adamantyloxymethyl 2-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate
CID 158617836
1-adamantylmethoxymethyl 2,2-dimethylbutanoate;2-adamantyloxymethyl 2,2-dimethylbutanoate;methane
CID 158367897

Frequently Asked Questions

What is the IUPAC name of 1-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate?
The IUPAC name of 1-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate (CID 89089933) is 1-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate.
What is the SMILES notation for 1-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate?
The canonical SMILES for 1-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate is CC(F)(F)C(=O)OC1C2CC3CC1CC(C(=O)OCOCC14CC5CC(CC(C5)C1)C4)(C3)C2.
What is the InChIKey of 1-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate?
The InChIKey is JBRGPAUANUKZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F2O5/c1-24(27,28)22(29)33-21-19-5-18-6-20(21)12-26(10-18,11-19)23(30)32-14-31-13-25-7-15-2-16(8-25)4-17(3-15)9-25/h15-21H,2-14H2,1H3.
What are the key properties of 1-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate?
1-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate has a molecular weight of 466.57 g/mol, XLogP of 5.11, 7 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-difluoropropanoyloxy)adamantane-1-carboxylate is sourced from PubChem (CID 89089933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).