(3-hydroxy-1-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C22H26F2O7 — CID 58264668

IUPAC(3-hydroxy-1-adamantyl) 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)OC12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C22H26F2O7/c1-20(23,24)19(27)30-16-12-3-11-13(17(25)29-15(11)16)14(12)18(26)31-22-6-9-2-10(7-22)5-21(28,4-9)8-22/h9-16,28H,2-8H2,1H3
InChIKeyTUCFKYKUIDBXNS-UHFFFAOYSA-N
MW440.44 g/mol
LogP1.99
Rot. Bonds4

About (3-hydroxy-1-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

(3-hydroxy-1-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 58264668) has the molecular formula C22H26F2O7 and a molecular weight of 440.44 g/mol. Its IUPAC name is (3-hydroxy-1-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Name(3-hydroxy-1-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID58264668
Molecular FormulaC22H26F2O7
Molecular Weight440.44 g/mol
Exact Mass440.16
IUPAC Name(3-hydroxy-1-adamantyl) 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)OC12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C22H26F2O7/c1-20(23,24)19(27)30-16-12-3-11-13(17(25)29-15(11)16)14(12)18(26)31-22-6-9-2-10(7-22)5-21(28,4-9)8-22/h9-16,28H,2-8H2,1H3
InChIKeyTUCFKYKUIDBXNS-UHFFFAOYSA-N
XLogP1.99
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.44
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-1-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of (3-hydroxy-1-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 58264668) is (3-hydroxy-1-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for (3-hydroxy-1-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for (3-hydroxy-1-adamantyl) 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)OC12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of (3-hydroxy-1-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is TUCFKYKUIDBXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2O7/c1-20(23,24)19(27)30-16-12-3-11-13(17(25)29-15(11)16)14(12)18(26)31-22-6-9-2-10(7-22)5-21(28,4-9)8-22/h9-16,28H,2-8H2,1H3.
What are the key properties of (3-hydroxy-1-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
(3-hydroxy-1-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 440.44 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-1-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 58264668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).