sodium;hydride;(4-hydroxy-1-adamantyl) 2,2-difluoropropanoate;(2-methyl-2-adamantyl) 2-chloroacetate;[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate

C52H74ClF4NaO10 — CID 158727959

IUPACsodium;hydride;(4-hydroxy-1-adamantyl) 2,2-difluoropropanoate;(2-methyl-2-adamantyl) 2-chloroacetate;[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OC12CC3CC(C1)C(O)C(C3)C2.CC(F)(F)C(=O)OC12CC3CC(C1)C(OCC(=O)OC1(C)C4CC5CC(C4)CC1C5)C(C3)C2.CC1(OC(=O)CCl)C2CC3CC(C2)CC1C3.[H-].[Na+]
InChIInChI=1S/C26H36F2O5.C13H19ClO2.C13H18F2O3.Na.H/c1-24(19-6-14-3-15(8-19)9-20(24)7-14)32-21(29)13-31-22-17-4-16-5-18(22)12-26(10-16,11-17)33-23(30)25(2,27)28;1-13(16-12(15)7-14)10-3-8-2-9(5-10)6-11(13)4-8;1-12(14,15)11(17)18-13-4-7-2-8(5-13)10(16)9(3-7)6-13;;/h14-20,22H,3-13H2,1-2H3;8-11H,2-7H2,1H3;7-10,16H,2-6H2,1H3;;/q;;;+1;-1
InChIKeyQEDRUTHXYOXBOC-UHFFFAOYSA-N
MW993.59 g/mol
LogP7.13
Rot. Bonds10

About sodium;hydride;(4-hydroxy-1-adamantyl) 2,2-difluoropropanoate;(2-methyl-2-adamantyl) 2-chloroacetate;[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate

sodium;hydride;(4-hydroxy-1-adamantyl) 2,2-difluoropropanoate;(2-methyl-2-adamantyl) 2-chloroacetate;[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate (PubChem CID 158727959) has the molecular formula C52H74ClF4NaO10 and a molecular weight of 993.59 g/mol. Its IUPAC name is sodium;hydride;(4-hydroxy-1-adamantyl) 2,2-difluoropropanoate;(2-methyl-2-adamantyl) 2-chloroacetate;[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate.

Molecular Properties

Compound Namesodium;hydride;(4-hydroxy-1-adamantyl) 2,2-difluoropropanoate;(2-methyl-2-adamantyl) 2-chloroacetate;[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate
PubChem CID158727959
Molecular FormulaC52H74ClF4NaO10
Molecular Weight993.59 g/mol
Exact Mass992.48
IUPAC Namesodium;hydride;(4-hydroxy-1-adamantyl) 2,2-difluoropropanoate;(2-methyl-2-adamantyl) 2-chloroacetate;[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OC12CC3CC(C1)C(O)C(C3)C2.CC(F)(F)C(=O)OC12CC3CC(C1)C(OCC(=O)OC1(C)C4CC5CC(C4)CC1C5)C(C3)C2.CC1(OC(=O)CCl)C2CC3CC(C2)CC1C3.[H-].[Na+]
InChIInChI=1S/C26H36F2O5.C13H19ClO2.C13H18F2O3.Na.H/c1-24(19-6-14-3-15(8-19)9-20(24)7-14)32-21(29)13-31-22-17-4-16-5-18(22)12-26(10-16,11-17)33-23(30)25(2,27)28;1-13(16-12(15)7-14)10-3-8-2-9(5-10)6-11(13)4-8;1-12(14,15)11(17)18-13-4-7-2-8(5-13)10(16)9(3-7)6-13;;/h14-20,22H,3-13H2,1-2H3;8-11H,2-7H2,1H3;7-10,16H,2-6H2,1H3;;/q;;;+1;-1
InChIKeyQEDRUTHXYOXBOC-UHFFFAOYSA-N
XLogP7.13
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500993.59
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze sodium;hydride;(4-hydroxy-1-adamantyl) 2,2-difluoropropanoate;(2-methyl-2-adamantyl) 2-chloroacetate;[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate with MolForge

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Launch Full Analysis

Related Compounds

[3-hydroxy-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate
CID 58264717
(2-methyl-2-adamantyl) 2-chloroacetate
CID 10332006
[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(trifluoromethyl)prop-2-enoate
CID 58975618
2-[[2-ethyl-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 88579287
[5-methyl-5-(trifluoromethyl)spiro[1,3-dioxane-2,4'-adamantane]-1'-yl] 2,2-difluoropropanoate
CID 71233893
[2-[[5-(3,3-dimethylpent-1-en-2-yloxy)-2-methyl-2-adamantyl]oxy]-2-oxoethyl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
CID 146966633
(2-methyl-2-adamantyl) 3,3-difluoro-2-oxobutanoate
CID 157132443
(2-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate
CID 59602419
2-adamantyloxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;2,2-difluoropropyl adamantane-1-carboxylate;[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;methoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-yl) 2,2-difluoropropanoate
CID 159993839
spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 2,2-difluoropropanoate
CID 58108095
(2-methyl-2-adamantyl) 2-(2-chloro-2-oxoethoxy)acetate
CID 58105957
[2-(1-adamantylmethoxy)-2-oxoethyl] 2-fluoro-2-methylhexanoate;[2-(1-adamantylmethoxy)-2-oxoethyl] 2-fluoro-2-methylpropanoate;methane;hexakis([2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate)
CID 160666262

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;(4-hydroxy-1-adamantyl) 2,2-difluoropropanoate;(2-methyl-2-adamantyl) 2-chloroacetate;[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate?
The IUPAC name of sodium;hydride;(4-hydroxy-1-adamantyl) 2,2-difluoropropanoate;(2-methyl-2-adamantyl) 2-chloroacetate;[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate (CID 158727959) is sodium;hydride;(4-hydroxy-1-adamantyl) 2,2-difluoropropanoate;(2-methyl-2-adamantyl) 2-chloroacetate;[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate.
What is the SMILES notation for sodium;hydride;(4-hydroxy-1-adamantyl) 2,2-difluoropropanoate;(2-methyl-2-adamantyl) 2-chloroacetate;[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate?
The canonical SMILES for sodium;hydride;(4-hydroxy-1-adamantyl) 2,2-difluoropropanoate;(2-methyl-2-adamantyl) 2-chloroacetate;[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate is CC(F)(F)C(=O)OC12CC3CC(C1)C(O)C(C3)C2.CC(F)(F)C(=O)OC12CC3CC(C1)C(OCC(=O)OC1(C)C4CC5CC(C4)CC1C5)C(C3)C2.CC1(OC(=O)CCl)C2CC3CC(C2)CC1C3.[H-].[Na+].
What is the InChIKey of sodium;hydride;(4-hydroxy-1-adamantyl) 2,2-difluoropropanoate;(2-methyl-2-adamantyl) 2-chloroacetate;[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate?
The InChIKey is QEDRUTHXYOXBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F2O5.C13H19ClO2.C13H18F2O3.Na.H/c1-24(19-6-14-3-15(8-19)9-20(24)7-14)32-21(29)13-31-22-17-4-16-5-18(22)12-26(10-16,11-17)33-23(30)25(2,27)28;1-13(16-12(15)7-14)10-3-8-2-9(5-10)6-11(13)4-8;1-12(14,15)11(17)18-13-4-7-2-8(5-13)10(16)9(3-7)6-13;;/h14-20,22H,3-13H2,1-2H3;8-11H,2-7H2,1H3;7-10,16H,2-6H2,1H3;;/q;;;+1;-1.
What are the key properties of sodium;hydride;(4-hydroxy-1-adamantyl) 2,2-difluoropropanoate;(2-methyl-2-adamantyl) 2-chloroacetate;[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate?
sodium;hydride;(4-hydroxy-1-adamantyl) 2,2-difluoropropanoate;(2-methyl-2-adamantyl) 2-chloroacetate;[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate has a molecular weight of 993.59 g/mol, XLogP of 7.13, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;(4-hydroxy-1-adamantyl) 2,2-difluoropropanoate;(2-methyl-2-adamantyl) 2-chloroacetate;[4-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-1-adamantyl] 2,2-difluoropropanoate is sourced from PubChem (CID 158727959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).