2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C27H34F2O9 — CID 58264658

IUPAC2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCC(F)(F)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OCCOCC(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C27H34F2O9/c1-26(14-6-12-5-13(8-14)9-15(26)7-12)38-18(30)11-34-3-4-35-23(31)19-16-10-17-20(19)24(32)36-21(17)22(16)37-25(33)27(2,28)29/h12-17,19-22H,3-11H2,1-2H3
InChIKeyIPUMXXQAJPDYIG-UHFFFAOYSA-N
MW540.56 g/mol
LogP2.68
Rot. Bonds9

About 2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 58264658) has the molecular formula C27H34F2O9 and a molecular weight of 540.56 g/mol. Its IUPAC name is 2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Name2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID58264658
Molecular FormulaC27H34F2O9
Molecular Weight540.56 g/mol
Exact Mass540.22
IUPAC Name2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCC(F)(F)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OCCOCC(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C27H34F2O9/c1-26(14-6-12-5-13(8-14)9-15(26)7-12)38-18(30)11-34-3-4-35-23(31)19-16-10-17-20(19)24(32)36-21(17)22(16)37-25(33)27(2,28)29/h12-17,19-22H,3-11H2,1-2H3
InChIKeyIPUMXXQAJPDYIG-UHFFFAOYSA-N
XLogP2.68
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.56
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of 2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 58264658) is 2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for 2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for 2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is CC(F)(F)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OCCOCC(=O)OC1(C)C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is IPUMXXQAJPDYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F2O9/c1-26(14-6-12-5-13(8-14)9-15(26)7-12)38-18(30)11-34-3-4-35-23(31)19-16-10-17-20(19)24(32)36-21(17)22(16)37-25(33)27(2,28)29/h12-17,19-22H,3-11H2,1-2H3.
What are the key properties of 2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 540.56 g/mol, XLogP of 2.68, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 58264658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).