(3-hydroxy-1-adamantyl)methyl 4-(2,2-difluoropropanoyloxy)-3-oxobutanoate

C18H24F2O6 — CID 69474536

IUPAC(3-hydroxy-1-adamantyl)methyl 4-(2,2-difluoropropanoyloxy)-3-oxobutanoate
SMILESCC(F)(F)C(=O)OCC(=O)CC(=O)OCC12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C18H24F2O6/c1-16(19,20)15(23)25-8-13(21)3-14(22)26-10-17-4-11-2-12(5-17)7-18(24,6-11)9-17/h11-12,24H,2-10H2,1H3
InChIKeyRMUQFVUJPQCYPO-UHFFFAOYSA-N
MW374.38 g/mol
LogP2.02
Rot. Bonds7

About (3-hydroxy-1-adamantyl)methyl 4-(2,2-difluoropropanoyloxy)-3-oxobutanoate

(3-hydroxy-1-adamantyl)methyl 4-(2,2-difluoropropanoyloxy)-3-oxobutanoate (PubChem CID 69474536) has the molecular formula C18H24F2O6 and a molecular weight of 374.38 g/mol. Its IUPAC name is (3-hydroxy-1-adamantyl)methyl 4-(2,2-difluoropropanoyloxy)-3-oxobutanoate.

Molecular Properties

Compound Name(3-hydroxy-1-adamantyl)methyl 4-(2,2-difluoropropanoyloxy)-3-oxobutanoate
PubChem CID69474536
Molecular FormulaC18H24F2O6
Molecular Weight374.38 g/mol
Exact Mass374.15
IUPAC Name(3-hydroxy-1-adamantyl)methyl 4-(2,2-difluoropropanoyloxy)-3-oxobutanoate
SMILESCC(F)(F)C(=O)OCC(=O)CC(=O)OCC12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C18H24F2O6/c1-16(19,20)15(23)25-8-13(21)3-14(22)26-10-17-4-11-2-12(5-17)7-18(24,6-11)9-17/h11-12,24H,2-10H2,1H3
InChIKeyRMUQFVUJPQCYPO-UHFFFAOYSA-N
XLogP2.02
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.38
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3-hydroxy-1-adamantyl)methyl 2-methyl-2-(trifluoromethyl)butanoate
CID 59229019
(3-hydroxy-1-adamantyl)methyl 2-iodo-2-methylbutanoate
CID 129121521
(3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-methoxysulfonylacetate
CID 118358659
1,1-difluoro-2-[[(5S,7R)-3-hydroxy-1-adamantyl]methoxy]-2-oxoethanesulfonate
CID 102054937
1-adamantylmethyl 2,2-difluoropropanoate;(4-tert-butylphenyl)-diphenylsulfanium;tris((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);bis(triphenylsulfanium);tris(4-methylphenyl)sulfanium
CID 157198823
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[(5S,7S)-3-hydroxy-1-adamantyl]acetate
CID 9127609
(3,5-dihydroxy-1-adamantyl)methyl 2-fluoro-2-methylpropanoate;(3,5-dihydroxy-1-adamantyl)methyl 3,3,3-trifluoro-2,2-dimethylpropanoate;[3-(hydroxymethyl)-1-adamantyl]methyl 2,2-difluoropropanoate;bis([3-(hydroxymethyl)-1-adamantyl]methyl 2-fluoro-2-methylpropanoate);[3-(hydroxymethyl)-1-adamantyl]methyl 3,3,3-trifluoro-2,2-dimethylpropanoate
CID 158626237
[2-(1-adamantylmethoxy)-2-oxoethyl] 3,3,3-trifluoro-2,2-dimethylpropanoate
CID 59602305
[2-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[3-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-3-oxopropyl] 2,2-difluoropropanoate
CID 157312743
1,1,2,2-tetrafluoro-5-[(3-hydroxy-1-adamantyl)methoxy]-5-oxopentane-1-sulfonate
CID 140639452
2-[(3-hydroxy-1-adamantyl)oxy]ethyl 2,2-difluoropropanoate
CID 59602370
[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 2,2,4,4,4-pentafluorobutanoate
CID 89088258

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-1-adamantyl)methyl 4-(2,2-difluoropropanoyloxy)-3-oxobutanoate?
The IUPAC name of (3-hydroxy-1-adamantyl)methyl 4-(2,2-difluoropropanoyloxy)-3-oxobutanoate (CID 69474536) is (3-hydroxy-1-adamantyl)methyl 4-(2,2-difluoropropanoyloxy)-3-oxobutanoate.
What is the SMILES notation for (3-hydroxy-1-adamantyl)methyl 4-(2,2-difluoropropanoyloxy)-3-oxobutanoate?
The canonical SMILES for (3-hydroxy-1-adamantyl)methyl 4-(2,2-difluoropropanoyloxy)-3-oxobutanoate is CC(F)(F)C(=O)OCC(=O)CC(=O)OCC12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of (3-hydroxy-1-adamantyl)methyl 4-(2,2-difluoropropanoyloxy)-3-oxobutanoate?
The InChIKey is RMUQFVUJPQCYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F2O6/c1-16(19,20)15(23)25-8-13(21)3-14(22)26-10-17-4-11-2-12(5-17)7-18(24,6-11)9-17/h11-12,24H,2-10H2,1H3.
What are the key properties of (3-hydroxy-1-adamantyl)methyl 4-(2,2-difluoropropanoyloxy)-3-oxobutanoate?
(3-hydroxy-1-adamantyl)methyl 4-(2,2-difluoropropanoyloxy)-3-oxobutanoate has a molecular weight of 374.38 g/mol, XLogP of 2.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-1-adamantyl)methyl 4-(2,2-difluoropropanoyloxy)-3-oxobutanoate is sourced from PubChem (CID 69474536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).