bis((4-oxo-1-adamantyl) 2,2-difluoropropanoate);bis([4-(2-oxo-2-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium);bis([4-(2-oxo-2-spiro[1,3-dithiolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium);spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 2,2-difluoropropanoate;spiro[1,3-dithiolane-2,4'-adamantane]-1'-yl 2,2-difluoropropanoate

C184H204F8O28S10+4 — CID 160894062

IUPACbis((4-oxo-1-adamantyl) 2,2-difluoropropanoate);bis([4-(2-oxo-2-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium);bis([4-(2-oxo-2-spiro[1,3-dithiolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium);spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 2,2-difluoropropanoate;spiro[1,3-dithiolane-2,4'-adamantane]-1'-yl 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)C(=O)OC12CC3CC(C1)C1(OCCO1)C(C3)C2.CC(F)(F)C(=O)OC12CC3CC(C1)C1(SCCS1)C(C3)C2.O=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)OC12CC3CC(C1)C1(OCCO1)C(C3)C2.O=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)OC12CC3CC(C1)C1(OCCO1)C(C3)C2.O=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)OC12CC3CC(C1)C1(SCCS1)C(C3)C2.O=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)OC12CC3CC(C1)C1(SCCS1)C(C3)C2
InChIInChI=1S/2C32H33O5S.2C32H33O3S3.C15H20F2O4.C15H20F2O2S2.2C13H16F2O3/c2*33-30(37-31-19-23-17-24(20-31)32(25(18-23)21-31)35-15-16-36-32)22-34-26-11-13-29(14-12-26)38(27-7-3-1-4-8-27)28-9-5-2-6-10-28;2*33-30(35-31-19-23-17-24(20-31)32(25(18-23)21-31)36-15-16-37-32)22-34-26-11-13-29(14-12-26)38(27-7-3-1-4-8-27)28-9-5-2-6-10-28;1-13(16,17)12(18)21-14-6-9-4-10(7-14)15(11(5-9)8-14)19-2-3-20-15;1-13(16,17)12(18)19-14-6-9-4-10(7-14)15(11(5-9)8-14)20-2-3-21-15;2*1-12(14,15)11(17)18-13-4-7-2-8(5-13)10(16)9(3-7)6-13/h4*1-14,23-25H,15-22H2;2*9-11H,2-8H2,1H3;2*7-9H,2-6H2,1H3/q4*+1;;;;
InChIKeySOQHRFBUWMFZJS-UHFFFAOYSA-N
MW3336.28 g/mol
LogP38.08
Rot. Bonds36

About bis((4-oxo-1-adamantyl) 2,2-difluoropropanoate);bis([4-(2-oxo-2-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium);bis([4-(2-oxo-2-spiro[1,3-dithiolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium);spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 2,2-difluoropropanoate;spiro[1,3-dithiolane-2,4'-adamantane]-1'-yl 2,2-difluoropropanoate

bis((4-oxo-1-adamantyl) 2,2-difluoropropanoate);bis([4-(2-oxo-2-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium);bis([4-(2-oxo-2-spiro[1,3-dithiolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium);spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 2,2-difluoropropanoate;spiro[1,3-dithiolane-2,4'-adamantane]-1'-yl 2,2-difluoropropanoate (PubChem CID 160894062) has the molecular formula C184H204F8O28S10+4 and a molecular weight of 3336.28 g/mol. Its IUPAC name is bis((4-oxo-1-adamantyl) 2,2-difluoropropanoate);bis([4-(2-oxo-2-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium);bis([4-(2-oxo-2-spiro[1,3-dithiolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium);spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 2,2-difluoropropanoate;spiro[1,3-dithiolane-2,4'-adamantane]-1'-yl 2,2-difluoropropanoate.

Molecular Properties

Compound Namebis((4-oxo-1-adamantyl) 2,2-difluoropropanoate);bis([4-(2-oxo-2-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium);bis([4-(2-oxo-2-spiro[1,3-dithiolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium);spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 2,2-difluoropropanoate;spiro[1,3-dithiolane-2,4'-adamantane]-1'-yl 2,2-difluoropropanoate
PubChem CID160894062
Molecular FormulaC184H204F8O28S10+4
Molecular Weight3336.28 g/mol
Exact Mass3333.16
IUPAC Namebis((4-oxo-1-adamantyl) 2,2-difluoropropanoate);bis([4-(2-oxo-2-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium);bis([4-(2-oxo-2-spiro[1,3-dithiolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium);spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 2,2-difluoropropanoate;spiro[1,3-dithiolane-2,4'-adamantane]-1'-yl 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)C(=O)OC12CC3CC(C1)C1(OCCO1)C(C3)C2.CC(F)(F)C(=O)OC12CC3CC(C1)C1(SCCS1)C(C3)C2.O=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)OC12CC3CC(C1)C1(OCCO1)C(C3)C2.O=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)OC12CC3CC(C1)C1(OCCO1)C(C3)C2.O=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)OC12CC3CC(C1)C1(SCCS1)C(C3)C2.O=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)OC12CC3CC(C1)C1(SCCS1)C(C3)C2
InChIInChI=1S/2C32H33O5S.2C32H33O3S3.C15H20F2O4.C15H20F2O2S2.2C13H16F2O3/c2*33-30(37-31-19-23-17-24(20-31)32(25(18-23)21-31)35-15-16-36-32)22-34-26-11-13-29(14-12-26)38(27-7-3-1-4-8-27)28-9-5-2-6-10-28;2*33-30(35-31-19-23-17-24(20-31)32(25(18-23)21-31)36-15-16-37-32)22-34-26-11-13-29(14-12-26)38(27-7-3-1-4-8-27)28-9-5-2-6-10-28;1-13(16,17)12(18)21-14-6-9-4-10(7-14)15(11(5-9)8-14)19-2-3-20-15;1-13(16,17)12(18)19-14-6-9-4-10(7-14)15(11(5-9)8-14)20-2-3-21-15;2*1-12(14,15)11(17)18-13-4-7-2-8(5-13)10(16)9(3-7)6-13/h4*1-14,23-25H,15-22H2;2*9-11H,2-8H2,1H3;2*7-9H,2-6H2,1H3/q4*+1;;;;
InChIKeySOQHRFBUWMFZJS-UHFFFAOYSA-N
XLogP38.08
TPSA336.84 Ų
H-Bond Donors
H-Bond Acceptors34
Rotatable Bonds36
Heavy Atoms230
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003336.28
LogP ≤ 538.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

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

Analyze bis((4-oxo-1-adamantyl) 2,2-difluoropropanoate);bis([4-(2-oxo-2-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium);bis([4-(2-oxo-2-spiro[1,3-dithiolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium);spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 2,2-difluoropropanoate;spiro[1,3-dithiolane-2,4'-adamantane]-1'-yl 2,2-difluoropropanoate with MolForge

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Related Compounds

Sodium;ethane-1,2-dithiol;methane;(4-oxo-1-adamantyl) 2,2-difluoroacetate;bis((4-oxo-1-adamantyl) 2,2-difluoropropanoate);tris([4-[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethoxy]phenyl]-diphenylsulfanium);[4-(2-oxo-2-spiro[1,3-dithiolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium;spiro[1,3-dithiolane-2,4'-adamantane]-1'-yl 2,2-difluoropropanoate;sulfur trioxide;chloride
CID 158119013
[4-(2-Oxo-2-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium;[4-(2-oxo-2-spiro[1,3-dithiolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium;spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 2,2-difluoropropanoate;spiro[1,3-dithiolane-2,4'-adamantane]-1'-yl 2,2-difluoropropanoate
CID 160368908
Sodium;methane;(4-oxo-1-adamantyl) 2,2-difluoroacetate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;bis([4-(2-oxo-2-spiro[1,3-dithiolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium);sulfur trioxide;chloride
CID 160428804
1,1-Difluoro-2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethanesulfonate;bis([4-[2-[[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium);1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate
CID 162229841
[4-(2-Oxo-2-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium;[4-(2-oxo-2-spiro[1,3-dithiolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium
CID 158023792

Frequently Asked Questions

What is the IUPAC name of bis((4-oxo-1-adamantyl) 2,2-difluoropropanoate);bis([4-(2-oxo-2-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium);bis([4-(2-oxo-2-spiro[1,3-dithiolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium);spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 2,2-difluoropropanoate;spiro[1,3-dithiolane-2,4'-adamantane]-1'-yl 2,2-difluoropropanoate?
The IUPAC name of bis((4-oxo-1-adamantyl) 2,2-difluoropropanoate);bis([4-(2-oxo-2-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium);bis([4-(2-oxo-2-spiro[1,3-dithiolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium);spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 2,2-difluoropropanoate;spiro[1,3-dithiolane-2,4'-adamantane]-1'-yl 2,2-difluoropropanoate (CID 160894062) is bis((4-oxo-1-adamantyl) 2,2-difluoropropanoate);bis([4-(2-oxo-2-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium);bis([4-(2-oxo-2-spiro[1,3-dithiolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium);spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 2,2-difluoropropanoate;spiro[1,3-dithiolane-2,4'-adamantane]-1'-yl 2,2-difluoropropanoate.
What is the SMILES notation for bis((4-oxo-1-adamantyl) 2,2-difluoropropanoate);bis([4-(2-oxo-2-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium);bis([4-(2-oxo-2-spiro[1,3-dithiolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium);spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 2,2-difluoropropanoate;spiro[1,3-dithiolane-2,4'-adamantane]-1'-yl 2,2-difluoropropanoate?
The canonical SMILES for bis((4-oxo-1-adamantyl) 2,2-difluoropropanoate);bis([4-(2-oxo-2-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium);bis([4-(2-oxo-2-spiro[1,3-dithiolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium);spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 2,2-difluoropropanoate;spiro[1,3-dithiolane-2,4'-adamantane]-1'-yl 2,2-difluoropropanoate is CC(F)(F)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)C(=O)OC12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)C(=O)OC12CC3CC(C1)C1(OCCO1)C(C3)C2.CC(F)(F)C(=O)OC12CC3CC(C1)C1(SCCS1)C(C3)C2.O=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)OC12CC3CC(C1)C1(OCCO1)C(C3)C2.O=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)OC12CC3CC(C1)C1(OCCO1)C(C3)C2.O=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)OC12CC3CC(C1)C1(SCCS1)C(C3)C2.O=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)OC12CC3CC(C1)C1(SCCS1)C(C3)C2.
What is the InChIKey of bis((4-oxo-1-adamantyl) 2,2-difluoropropanoate);bis([4-(2-oxo-2-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium);bis([4-(2-oxo-2-spiro[1,3-dithiolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium);spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 2,2-difluoropropanoate;spiro[1,3-dithiolane-2,4'-adamantane]-1'-yl 2,2-difluoropropanoate?
The InChIKey is SOQHRFBUWMFZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C32H33O5S.2C32H33O3S3.C15H20F2O4.C15H20F2O2S2.2C13H16F2O3/c2*33-30(37-31-19-23-17-24(20-31)32(25(18-23)21-31)35-15-16-36-32)22-34-26-11-13-29(14-12-26)38(27-7-3-1-4-8-27)28-9-5-2-6-10-28;2*33-30(35-31-19-23-17-24(20-31)32(25(18-23)21-31)36-15-16-37-32)22-34-26-11-13-29(14-12-26)38(27-7-3-1-4-8-27)28-9-5-2-6-10-28;1-13(16,17)12(18)21-14-6-9-4-10(7-14)15(11(5-9)8-14)19-2-3-20-15;1-13(16,17)12(18)19-14-6-9-4-10(7-14)15(11(5-9)8-14)20-2-3-21-15;2*1-12(14,15)11(17)18-13-4-7-2-8(5-13)10(16)9(3-7)6-13/h4*1-14,23-25H,15-22H2;2*9-11H,2-8H2,1H3;2*7-9H,2-6H2,1H3/q4*+1;;;;.
What are the key properties of bis((4-oxo-1-adamantyl) 2,2-difluoropropanoate);bis([4-(2-oxo-2-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium);bis([4-(2-oxo-2-spiro[1,3-dithiolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium);spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 2,2-difluoropropanoate;spiro[1,3-dithiolane-2,4'-adamantane]-1'-yl 2,2-difluoropropanoate?
bis((4-oxo-1-adamantyl) 2,2-difluoropropanoate);bis([4-(2-oxo-2-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium);bis([4-(2-oxo-2-spiro[1,3-dithiolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium);spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 2,2-difluoropropanoate;spiro[1,3-dithiolane-2,4'-adamantane]-1'-yl 2,2-difluoropropanoate has a molecular weight of 3336.28 g/mol, XLogP of 38.08, 36 rotatable bonds, 0 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for bis((4-oxo-1-adamantyl) 2,2-difluoropropanoate);bis([4-(2-oxo-2-spiro[1,3-dioxolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium);bis([4-(2-oxo-2-spiro[1,3-dithiolane-2,4'-adamantane]-1'-yloxyethoxy)phenyl]-diphenylsulfanium);spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 2,2-difluoropropanoate;spiro[1,3-dithiolane-2,4'-adamantane]-1'-yl 2,2-difluoropropanoate is sourced from PubChem (CID 160894062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).