[(1R)-4-oxo-2-adamantyl]oxymethyl (2R)-2-tert-butyl-4,4-dimethyl-2-(trifluoromethyl)pentanoate

C23H35F3O4 — CID 122499993

IUPAC[(1R)-4-oxo-2-adamantyl]oxymethyl (2R)-2-tert-butyl-4,4-dimethyl-2-(trifluoromethyl)pentanoate
SMILESCC(C)(C)C[C@](C(=O)OCOC1C2CC3CC(C[C@H]1C3)C2=O)(C(C)(C)C)C(F)(F)F
InChIInChI=1S/C23H35F3O4/c1-20(2,3)11-22(21(4,5)6,23(24,25)26)19(28)30-12-29-18-15-8-13-7-14(10-15)17(27)16(18)9-13/h13-16,18H,7-12H2,1-6H3/t13?,14?,15-,16?,18?,22+/m1/s1
InChIKeyYJVZDQURBDRPLK-VEJPKKGOSA-N
MW432.52 g/mol
LogP5.54
Rot. Bonds5

About [(1R)-4-oxo-2-adamantyl]oxymethyl (2R)-2-tert-butyl-4,4-dimethyl-2-(trifluoromethyl)pentanoate

[(1R)-4-oxo-2-adamantyl]oxymethyl (2R)-2-tert-butyl-4,4-dimethyl-2-(trifluoromethyl)pentanoate (PubChem CID 122499993) has the molecular formula C23H35F3O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is [(1R)-4-oxo-2-adamantyl]oxymethyl (2R)-2-tert-butyl-4,4-dimethyl-2-(trifluoromethyl)pentanoate.

Molecular Properties

Compound Name[(1R)-4-oxo-2-adamantyl]oxymethyl (2R)-2-tert-butyl-4,4-dimethyl-2-(trifluoromethyl)pentanoate
PubChem CID122499993
Molecular FormulaC23H35F3O4
Molecular Weight432.52 g/mol
Exact Mass432.25
IUPAC Name[(1R)-4-oxo-2-adamantyl]oxymethyl (2R)-2-tert-butyl-4,4-dimethyl-2-(trifluoromethyl)pentanoate
SMILESCC(C)(C)C[C@](C(=O)OCOC1C2CC3CC(C[C@H]1C3)C2=O)(C(C)(C)C)C(F)(F)F
InChIInChI=1S/C23H35F3O4/c1-20(2,3)11-22(21(4,5)6,23(24,25)26)19(28)30-12-29-18-15-8-13-7-14(10-15)17(27)16(18)9-13/h13-16,18H,7-12H2,1-6H3/t13?,14?,15-,16?,18?,22+/m1/s1
InChIKeyYJVZDQURBDRPLK-VEJPKKGOSA-N
XLogP5.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-4-oxo-2-adamantyl]oxymethyl (2R)-2-tert-butyl-4,4-dimethyl-2-(trifluoromethyl)pentanoate?
The IUPAC name of [(1R)-4-oxo-2-adamantyl]oxymethyl (2R)-2-tert-butyl-4,4-dimethyl-2-(trifluoromethyl)pentanoate (CID 122499993) is [(1R)-4-oxo-2-adamantyl]oxymethyl (2R)-2-tert-butyl-4,4-dimethyl-2-(trifluoromethyl)pentanoate.
What is the SMILES notation for [(1R)-4-oxo-2-adamantyl]oxymethyl (2R)-2-tert-butyl-4,4-dimethyl-2-(trifluoromethyl)pentanoate?
The canonical SMILES for [(1R)-4-oxo-2-adamantyl]oxymethyl (2R)-2-tert-butyl-4,4-dimethyl-2-(trifluoromethyl)pentanoate is CC(C)(C)C[C@](C(=O)OCOC1C2CC3CC(C[C@H]1C3)C2=O)(C(C)(C)C)C(F)(F)F.
What is the InChIKey of [(1R)-4-oxo-2-adamantyl]oxymethyl (2R)-2-tert-butyl-4,4-dimethyl-2-(trifluoromethyl)pentanoate?
The InChIKey is YJVZDQURBDRPLK-VEJPKKGOSA-N. The full InChI is InChI=1S/C23H35F3O4/c1-20(2,3)11-22(21(4,5)6,23(24,25)26)19(28)30-12-29-18-15-8-13-7-14(10-15)17(27)16(18)9-13/h13-16,18H,7-12H2,1-6H3/t13?,14?,15-,16?,18?,22+/m1/s1.
What are the key properties of [(1R)-4-oxo-2-adamantyl]oxymethyl (2R)-2-tert-butyl-4,4-dimethyl-2-(trifluoromethyl)pentanoate?
[(1R)-4-oxo-2-adamantyl]oxymethyl (2R)-2-tert-butyl-4,4-dimethyl-2-(trifluoromethyl)pentanoate has a molecular weight of 432.52 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-4-oxo-2-adamantyl]oxymethyl (2R)-2-tert-butyl-4,4-dimethyl-2-(trifluoromethyl)pentanoate is sourced from PubChem (CID 122499993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).