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

C23H28F2O7 — CID 58264674

IUPAC(3-hydroxy-1-adamantyl)methyl 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)OCC12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C23H28F2O7/c1-21(24,25)20(28)32-17-12-3-13-15(19(27)31-16(13)17)14(12)18(26)30-9-22-4-10-2-11(5-22)7-23(29,6-10)8-22/h10-17,29H,2-9H2,1H3
InChIKeyJAFOYUNMPCHBBO-UHFFFAOYSA-N
MW454.47 g/mol
LogP2.24
Rot. Bonds5

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

(3-hydroxy-1-adamantyl)methyl 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 58264674) has the molecular formula C23H28F2O7 and a molecular weight of 454.47 g/mol. Its IUPAC name is (3-hydroxy-1-adamantyl)methyl 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Name(3-hydroxy-1-adamantyl)methyl 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID58264674
Molecular FormulaC23H28F2O7
Molecular Weight454.47 g/mol
Exact Mass454.18
IUPAC Name(3-hydroxy-1-adamantyl)methyl 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)OCC12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C23H28F2O7/c1-21(24,25)20(28)32-17-12-3-13-15(19(27)31-16(13)17)14(12)18(26)30-9-22-4-10-2-11(5-22)7-23(29,6-10)8-22/h10-17,29H,2-9H2,1H3
InChIKeyJAFOYUNMPCHBBO-UHFFFAOYSA-N
XLogP2.24
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.47
LogP ≤ 52.24
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)methyl 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of (3-hydroxy-1-adamantyl)methyl 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 58264674) is (3-hydroxy-1-adamantyl)methyl 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)methyl 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for (3-hydroxy-1-adamantyl)methyl 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)OCC12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of (3-hydroxy-1-adamantyl)methyl 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is JAFOYUNMPCHBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2O7/c1-21(24,25)20(28)32-17-12-3-13-15(19(27)31-16(13)17)14(12)18(26)30-9-22-4-10-2-11(5-22)7-23(29,6-10)8-22/h10-17,29H,2-9H2,1H3.
What are the key properties of (3-hydroxy-1-adamantyl)methyl 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
(3-hydroxy-1-adamantyl)methyl 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 454.47 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-1-adamantyl)methyl 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 58264674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).