[1-[2-(1-adamantyl)ethoxy]-1-oxopropan-2-yl] adamantane-1-carboxylate;dimethyl 2-(2-cyclohexylethyl)-2-methylpropanedioate;1-O-(2,2-dimethylpropyl) 3-O-propan-2-yl 2-methylpropanedioate;(1-oxo-1-propoxypropan-2-yl) adamantane-1-carboxylate;tetrakis(triphenylsulfanium)

C141H170O16S4+4 — CID 160705344

IUPAC[1-[2-(1-adamantyl)ethoxy]-1-oxopropan-2-yl] adamantane-1-carboxylate;dimethyl 2-(2-cyclohexylethyl)-2-methylpropanedioate;1-O-(2,2-dimethylpropyl) 3-O-propan-2-yl 2-methylpropanedioate;(1-oxo-1-propoxypropan-2-yl) adamantane-1-carboxylate;tetrakis(triphenylsulfanium)
SMILESCC(C)OC(=O)C(C)C(=O)OCC(C)(C)C.CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)OCCC12CC3CC(CC(C3)C1)C2.CCCOC(=O)C(C)OC(=O)C12CC3CC(CC(C3)C1)C2.COC(=O)C(C)(CCC1CCCCC1)C(=O)OC.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H38O4.4C18H15S.C17H26O4.C14H24O4.C12H22O4/c1-16(30-24(28)26-13-20-7-21(14-26)9-22(8-20)15-26)23(27)29-3-2-25-10-17-4-18(11-25)6-19(5-17)12-25;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-4-20-15(18)11(2)21-16(19)17-8-12-5-13(9-17)7-14(6-12)10-17;1-14(12(15)17-2,13(16)18-3)10-9-11-7-5-4-6-8-11;1-8(2)16-11(14)9(3)10(13)15-7-12(4,5)6/h16-22H,2-15H2,1H3;4*1-15H;11-14H,3-10H2,1-2H3;11H,4-10H2,1-3H3;8-9H,7H2,1-6H3/q;4*+1;;;
InChIKeyRRDNUAPXNFFTKO-UHFFFAOYSA-N
MW2249.16 g/mol
LogP32.36
Rot. Bonds32

About [1-[2-(1-adamantyl)ethoxy]-1-oxopropan-2-yl] adamantane-1-carboxylate;dimethyl 2-(2-cyclohexylethyl)-2-methylpropanedioate;1-O-(2,2-dimethylpropyl) 3-O-propan-2-yl 2-methylpropanedioate;(1-oxo-1-propoxypropan-2-yl) adamantane-1-carboxylate;tetrakis(triphenylsulfanium)

[1-[2-(1-adamantyl)ethoxy]-1-oxopropan-2-yl] adamantane-1-carboxylate;dimethyl 2-(2-cyclohexylethyl)-2-methylpropanedioate;1-O-(2,2-dimethylpropyl) 3-O-propan-2-yl 2-methylpropanedioate;(1-oxo-1-propoxypropan-2-yl) adamantane-1-carboxylate;tetrakis(triphenylsulfanium) (PubChem CID 160705344) has the molecular formula C141H170O16S4+4 and a molecular weight of 2249.16 g/mol. Its IUPAC name is [1-[2-(1-adamantyl)ethoxy]-1-oxopropan-2-yl] adamantane-1-carboxylate;dimethyl 2-(2-cyclohexylethyl)-2-methylpropanedioate;1-O-(2,2-dimethylpropyl) 3-O-propan-2-yl 2-methylpropanedioate;(1-oxo-1-propoxypropan-2-yl) adamantane-1-carboxylate;tetrakis(triphenylsulfanium).

Molecular Properties

Compound Name[1-[2-(1-adamantyl)ethoxy]-1-oxopropan-2-yl] adamantane-1-carboxylate;dimethyl 2-(2-cyclohexylethyl)-2-methylpropanedioate;1-O-(2,2-dimethylpropyl) 3-O-propan-2-yl 2-methylpropanedioate;(1-oxo-1-propoxypropan-2-yl) adamantane-1-carboxylate;tetrakis(triphenylsulfanium)
PubChem CID160705344
Molecular FormulaC141H170O16S4+4
Molecular Weight2249.16 g/mol
Exact Mass2247.13
IUPAC Name[1-[2-(1-adamantyl)ethoxy]-1-oxopropan-2-yl] adamantane-1-carboxylate;dimethyl 2-(2-cyclohexylethyl)-2-methylpropanedioate;1-O-(2,2-dimethylpropyl) 3-O-propan-2-yl 2-methylpropanedioate;(1-oxo-1-propoxypropan-2-yl) adamantane-1-carboxylate;tetrakis(triphenylsulfanium)
SMILESCC(C)OC(=O)C(C)C(=O)OCC(C)(C)C.CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)OCCC12CC3CC(CC(C3)C1)C2.CCCOC(=O)C(C)OC(=O)C12CC3CC(CC(C3)C1)C2.COC(=O)C(C)(CCC1CCCCC1)C(=O)OC.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C26H38O4.4C18H15S.C17H26O4.C14H24O4.C12H22O4/c1-16(30-24(28)26-13-20-7-21(14-26)9-22(8-20)15-26)23(27)29-3-2-25-10-17-4-18(11-25)6-19(5-17)12-25;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-4-20-15(18)11(2)21-16(19)17-8-12-5-13(9-17)7-14(6-12)10-17;1-14(12(15)17-2,13(16)18-3)10-9-11-7-5-4-6-8-11;1-8(2)16-11(14)9(3)10(13)15-7-12(4,5)6/h16-22H,2-15H2,1H3;4*1-15H;11-14H,3-10H2,1-2H3;11H,4-10H2,1-3H3;8-9H,7H2,1-6H3/q;4*+1;;;
InChIKeyRRDNUAPXNFFTKO-UHFFFAOYSA-N
XLogP32.36
TPSA210.40 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds32
Heavy Atoms161
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002249.16
LogP ≤ 532.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Analyze [1-[2-(1-adamantyl)ethoxy]-1-oxopropan-2-yl] adamantane-1-carboxylate;dimethyl 2-(2-cyclohexylethyl)-2-methylpropanedioate;1-O-(2,2-dimethylpropyl) 3-O-propan-2-yl 2-methylpropanedioate;(1-oxo-1-propoxypropan-2-yl) adamantane-1-carboxylate;tetrakis(triphenylsulfanium) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[2-(1-adamantyl)ethoxy]-1-oxopropan-2-yl] adamantane-1-carboxylate;dimethyl 2-(2-cyclohexylethyl)-2-methylpropanedioate;1-O-(2,2-dimethylpropyl) 3-O-propan-2-yl 2-methylpropanedioate;(1-oxo-1-propoxypropan-2-yl) adamantane-1-carboxylate;tetrakis(triphenylsulfanium)?
The IUPAC name of [1-[2-(1-adamantyl)ethoxy]-1-oxopropan-2-yl] adamantane-1-carboxylate;dimethyl 2-(2-cyclohexylethyl)-2-methylpropanedioate;1-O-(2,2-dimethylpropyl) 3-O-propan-2-yl 2-methylpropanedioate;(1-oxo-1-propoxypropan-2-yl) adamantane-1-carboxylate;tetrakis(triphenylsulfanium) (CID 160705344) is [1-[2-(1-adamantyl)ethoxy]-1-oxopropan-2-yl] adamantane-1-carboxylate;dimethyl 2-(2-cyclohexylethyl)-2-methylpropanedioate;1-O-(2,2-dimethylpropyl) 3-O-propan-2-yl 2-methylpropanedioate;(1-oxo-1-propoxypropan-2-yl) adamantane-1-carboxylate;tetrakis(triphenylsulfanium).
What is the SMILES notation for [1-[2-(1-adamantyl)ethoxy]-1-oxopropan-2-yl] adamantane-1-carboxylate;dimethyl 2-(2-cyclohexylethyl)-2-methylpropanedioate;1-O-(2,2-dimethylpropyl) 3-O-propan-2-yl 2-methylpropanedioate;(1-oxo-1-propoxypropan-2-yl) adamantane-1-carboxylate;tetrakis(triphenylsulfanium)?
The canonical SMILES for [1-[2-(1-adamantyl)ethoxy]-1-oxopropan-2-yl] adamantane-1-carboxylate;dimethyl 2-(2-cyclohexylethyl)-2-methylpropanedioate;1-O-(2,2-dimethylpropyl) 3-O-propan-2-yl 2-methylpropanedioate;(1-oxo-1-propoxypropan-2-yl) adamantane-1-carboxylate;tetrakis(triphenylsulfanium) is CC(C)OC(=O)C(C)C(=O)OCC(C)(C)C.CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)OCCC12CC3CC(CC(C3)C1)C2.CCCOC(=O)C(C)OC(=O)C12CC3CC(CC(C3)C1)C2.COC(=O)C(C)(CCC1CCCCC1)C(=O)OC.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [1-[2-(1-adamantyl)ethoxy]-1-oxopropan-2-yl] adamantane-1-carboxylate;dimethyl 2-(2-cyclohexylethyl)-2-methylpropanedioate;1-O-(2,2-dimethylpropyl) 3-O-propan-2-yl 2-methylpropanedioate;(1-oxo-1-propoxypropan-2-yl) adamantane-1-carboxylate;tetrakis(triphenylsulfanium)?
The InChIKey is RRDNUAPXNFFTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O4.4C18H15S.C17H26O4.C14H24O4.C12H22O4/c1-16(30-24(28)26-13-20-7-21(14-26)9-22(8-20)15-26)23(27)29-3-2-25-10-17-4-18(11-25)6-19(5-17)12-25;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-4-20-15(18)11(2)21-16(19)17-8-12-5-13(9-17)7-14(6-12)10-17;1-14(12(15)17-2,13(16)18-3)10-9-11-7-5-4-6-8-11;1-8(2)16-11(14)9(3)10(13)15-7-12(4,5)6/h16-22H,2-15H2,1H3;4*1-15H;11-14H,3-10H2,1-2H3;11H,4-10H2,1-3H3;8-9H,7H2,1-6H3/q;4*+1;;;.
What are the key properties of [1-[2-(1-adamantyl)ethoxy]-1-oxopropan-2-yl] adamantane-1-carboxylate;dimethyl 2-(2-cyclohexylethyl)-2-methylpropanedioate;1-O-(2,2-dimethylpropyl) 3-O-propan-2-yl 2-methylpropanedioate;(1-oxo-1-propoxypropan-2-yl) adamantane-1-carboxylate;tetrakis(triphenylsulfanium)?
[1-[2-(1-adamantyl)ethoxy]-1-oxopropan-2-yl] adamantane-1-carboxylate;dimethyl 2-(2-cyclohexylethyl)-2-methylpropanedioate;1-O-(2,2-dimethylpropyl) 3-O-propan-2-yl 2-methylpropanedioate;(1-oxo-1-propoxypropan-2-yl) adamantane-1-carboxylate;tetrakis(triphenylsulfanium) has a molecular weight of 2249.16 g/mol, XLogP of 32.36, 32 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(1-adamantyl)ethoxy]-1-oxopropan-2-yl] adamantane-1-carboxylate;dimethyl 2-(2-cyclohexylethyl)-2-methylpropanedioate;1-O-(2,2-dimethylpropyl) 3-O-propan-2-yl 2-methylpropanedioate;(1-oxo-1-propoxypropan-2-yl) adamantane-1-carboxylate;tetrakis(triphenylsulfanium) is sourced from PubChem (CID 160705344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).