2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate

C24H30F2O7 — CID 58264784

IUPAC2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate
SMILESCC(F)(F)C(=O)OC1C2CC3CC1CC(C(=O)OCCOC1C4CC5C(=O)OC1C5C4)(C3)C2
InChIInChI=1S/C24H30F2O7/c1-23(25,26)21(28)33-17-13-4-11-5-14(17)10-24(8-11,9-13)22(29)31-3-2-30-18-12-6-15-16(7-12)20(27)32-19(15)18/h11-19H,2-10H2,1H3
InChIKeyIICCHSZOIURHBD-UHFFFAOYSA-N
MW468.49 g/mol
LogP2.89
Rot. Bonds7

About 2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate

2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate (PubChem CID 58264784) has the molecular formula C24H30F2O7 and a molecular weight of 468.49 g/mol. Its IUPAC name is 2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate.

Molecular Properties

Compound Name2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate
PubChem CID58264784
Molecular FormulaC24H30F2O7
Molecular Weight468.49 g/mol
Exact Mass468.20
IUPAC Name2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate
SMILESCC(F)(F)C(=O)OC1C2CC3CC1CC(C(=O)OCCOC1C4CC5C(=O)OC1C5C4)(C3)C2
InChIInChI=1S/C24H30F2O7/c1-23(25,26)21(28)33-17-13-4-11-5-14(17)10-24(8-11,9-13)22(29)31-3-2-30-18-12-6-15-16(7-12)20(27)32-19(15)18/h11-19H,2-10H2,1H3
InChIKeyIICCHSZOIURHBD-UHFFFAOYSA-N
XLogP2.89
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.49
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(5-Oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate
CID 20758448
2,2,2-Trifluoroethyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 57682178
2,2,3,3,4,4,5,5-Octafluoropentyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 57682205
1,1,1,3,3,3-Hexafluoropropan-2-yl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 57682222
(5-Oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate
CID 57810604
(9-Methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methyl-2-(trifluoromethyl)butanoate
CID 57932151
1,1,1,3,3,3-Hexafluoropropan-2-yl 2-butan-2-yloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 58040810
[5-Oxo-9-(2,2,2-trifluoroethoxymethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate
CID 58040818
2-Butan-2-yloxy-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 58040820
[5-Oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 58040827
[9-(1,1,1,3,3,3-Hexafluoropropan-2-yloxymethyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 2,2-dimethylbutanoate
CID 58040835
(5-Oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methylbutanoate
CID 58040838

Frequently Asked Questions

What is the IUPAC name of 2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate?
The IUPAC name of 2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate (CID 58264784) is 2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate.
What is the SMILES notation for 2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate?
The canonical SMILES for 2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate is CC(F)(F)C(=O)OC1C2CC3CC1CC(C(=O)OCCOC1C4CC5C(=O)OC1C5C4)(C3)C2.
What is the InChIKey of 2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate?
The InChIKey is IICCHSZOIURHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2O7/c1-23(25,26)21(28)33-17-13-4-11-5-14(17)10-24(8-11,9-13)22(29)31-3-2-30-18-12-6-15-16(7-12)20(27)32-19(15)18/h11-19H,2-10H2,1H3.
What are the key properties of 2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate?
2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate has a molecular weight of 468.49 g/mol, XLogP of 2.89, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate is sourced from PubChem (CID 58264784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).