2,2-difluoropropyl 3-hydroxy-5-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]adamantane-1-carboxylate

C24H30F2O8 — CID 58264732

IUPAC2,2-difluoropropyl 3-hydroxy-5-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]adamantane-1-carboxylate
SMILESCC(F)(F)COC(=O)C12CC3CC(O)(CC(OCC(=O)OC4C5CC6C(=O)OC4C6C5)(C3)C1)C2
InChIInChI=1S/C24H30F2O8/c1-21(25,26)11-31-20(29)22-4-12-5-23(30,8-22)10-24(6-12,9-22)32-7-16(27)33-17-13-2-14-15(3-13)19(28)34-18(14)17/h12-15,17-18,30H,2-11H2,1H3
InChIKeyPVVHYXMUUQPWFP-UHFFFAOYSA-N
MW484.49 g/mol
LogP2.15
Rot. Bonds7

About 2,2-difluoropropyl 3-hydroxy-5-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]adamantane-1-carboxylate

2,2-difluoropropyl 3-hydroxy-5-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]adamantane-1-carboxylate (PubChem CID 58264732) has the molecular formula C24H30F2O8 and a molecular weight of 484.49 g/mol. Its IUPAC name is 2,2-difluoropropyl 3-hydroxy-5-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]adamantane-1-carboxylate.

Molecular Properties

Compound Name2,2-difluoropropyl 3-hydroxy-5-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]adamantane-1-carboxylate
PubChem CID58264732
Molecular FormulaC24H30F2O8
Molecular Weight484.49 g/mol
Exact Mass484.19
IUPAC Name2,2-difluoropropyl 3-hydroxy-5-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]adamantane-1-carboxylate
SMILESCC(F)(F)COC(=O)C12CC3CC(O)(CC(OCC(=O)OC4C5CC6C(=O)OC4C6C5)(C3)C1)C2
InChIInChI=1S/C24H30F2O8/c1-21(25,26)11-31-20(29)22-4-12-5-23(30,8-22)10-24(6-12,9-22)32-7-16(27)33-17-13-2-14-15(3-13)19(28)34-18(14)17/h12-15,17-18,30H,2-11H2,1H3
InChIKeyPVVHYXMUUQPWFP-UHFFFAOYSA-N
XLogP2.15
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.49
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2,2-difluoropropyl 3-hydroxy-5-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]adamantane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoropropyl 3-hydroxy-5-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]adamantane-1-carboxylate?
The IUPAC name of 2,2-difluoropropyl 3-hydroxy-5-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]adamantane-1-carboxylate (CID 58264732) is 2,2-difluoropropyl 3-hydroxy-5-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]adamantane-1-carboxylate.
What is the SMILES notation for 2,2-difluoropropyl 3-hydroxy-5-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]adamantane-1-carboxylate?
The canonical SMILES for 2,2-difluoropropyl 3-hydroxy-5-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]adamantane-1-carboxylate is CC(F)(F)COC(=O)C12CC3CC(O)(CC(OCC(=O)OC4C5CC6C(=O)OC4C6C5)(C3)C1)C2.
What is the InChIKey of 2,2-difluoropropyl 3-hydroxy-5-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]adamantane-1-carboxylate?
The InChIKey is PVVHYXMUUQPWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2O8/c1-21(25,26)11-31-20(29)22-4-12-5-23(30,8-22)10-24(6-12,9-22)32-7-16(27)33-17-13-2-14-15(3-13)19(28)34-18(14)17/h12-15,17-18,30H,2-11H2,1H3.
What are the key properties of 2,2-difluoropropyl 3-hydroxy-5-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]adamantane-1-carboxylate?
2,2-difluoropropyl 3-hydroxy-5-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]adamantane-1-carboxylate has a molecular weight of 484.49 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoropropyl 3-hydroxy-5-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]adamantane-1-carboxylate is sourced from PubChem (CID 58264732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).