1-O-(1-adamantyl) 3-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2,2-difluoropropanedioate

C21H30F2O6 — CID 67476826

IUPAC1-O-(1-adamantyl) 3-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2,2-difluoropropanedioate
SMILESCCC(C)(C)C(=O)OCCOC(=O)C(F)(F)C(=O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H30F2O6/c1-4-19(2,3)16(24)27-5-6-28-17(25)21(22,23)18(26)29-20-10-13-7-14(11-20)9-15(8-13)12-20/h13-15H,4-12H2,1-3H3
InChIKeyQSKSNLNHBSZVRB-UHFFFAOYSA-N
MW416.46 g/mol
LogP3.66
Rot. Bonds8

About 1-O-(1-adamantyl) 3-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2,2-difluoropropanedioate

1-O-(1-adamantyl) 3-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2,2-difluoropropanedioate (PubChem CID 67476826) has the molecular formula C21H30F2O6 and a molecular weight of 416.46 g/mol. Its IUPAC name is 1-O-(1-adamantyl) 3-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2,2-difluoropropanedioate.

Molecular Properties

Compound Name1-O-(1-adamantyl) 3-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2,2-difluoropropanedioate
PubChem CID67476826
Molecular FormulaC21H30F2O6
Molecular Weight416.46 g/mol
Exact Mass416.20
IUPAC Name1-O-(1-adamantyl) 3-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2,2-difluoropropanedioate
SMILESCCC(C)(C)C(=O)OCCOC(=O)C(F)(F)C(=O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H30F2O6/c1-4-19(2,3)16(24)27-5-6-28-17(25)21(22,23)18(26)29-20-10-13-7-14(11-20)9-15(8-13)12-20/h13-15H,4-12H2,1-3H3
InChIKeyQSKSNLNHBSZVRB-UHFFFAOYSA-N
XLogP3.66
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-adamantyl 2,2-dimethylbutanoate;butyl 2,2-dimethylbutanoate
CID 158928757
1-adamantyl 2,2-dimethylbutanoate;methanol
CID 90799971
1-(1-adamantyloxy)-2-fluoro-1-oxobutane-2-sulfonic acid
CID 121382069
1-adamantyl 2,2-dimethylbutaneperoxoate
CID 88588849
1-O-(1-adamantyl) 5-O-[2-(2-methylbutanoyloxy)ethyl] 2,2,3,3,4,4-hexafluoropentanedioate
CID 118909140
2-(2,2,3,3,3-pentafluoropropanoyloxy)ethyl 2,2-dimethylbutanoate
CID 87414406
2-[3-(1-adamantyloxy)-2-hydroxy-2-methyl-3-oxopropoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 89409804
2-[(3-hydroxy-1-adamantyl)oxy]ethyl 2,2-difluoropropanoate
CID 59602370
[4,4-difluoro-3-(trifluoromethyl)pentyl] 3-(2,2-dimethylbutanoyloxy)adamantane-1-carboxylate
CID 176774433
(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate
CID 18336296
(3-hydroxy-1-adamantyl)oxycarbonyloxymethyl 2,2-dimethylbutanoate
CID 159848662
1-adamantylmethoxymethyl 2,2-dimethylbutanoate;ethane
CID 91584350

Frequently Asked Questions

What is the IUPAC name of 1-O-(1-adamantyl) 3-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2,2-difluoropropanedioate?
The IUPAC name of 1-O-(1-adamantyl) 3-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2,2-difluoropropanedioate (CID 67476826) is 1-O-(1-adamantyl) 3-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2,2-difluoropropanedioate.
What is the SMILES notation for 1-O-(1-adamantyl) 3-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2,2-difluoropropanedioate?
The canonical SMILES for 1-O-(1-adamantyl) 3-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2,2-difluoropropanedioate is CCC(C)(C)C(=O)OCCOC(=O)C(F)(F)C(=O)OC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-O-(1-adamantyl) 3-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2,2-difluoropropanedioate?
The InChIKey is QSKSNLNHBSZVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F2O6/c1-4-19(2,3)16(24)27-5-6-28-17(25)21(22,23)18(26)29-20-10-13-7-14(11-20)9-15(8-13)12-20/h13-15H,4-12H2,1-3H3.
What are the key properties of 1-O-(1-adamantyl) 3-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2,2-difluoropropanedioate?
1-O-(1-adamantyl) 3-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2,2-difluoropropanedioate has a molecular weight of 416.46 g/mol, XLogP of 3.66, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(1-adamantyl) 3-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 2,2-difluoropropanedioate is sourced from PubChem (CID 67476826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).