1-dibenzofuran-2-yl-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(2,2-difluoropropoxymethyl)oxane;2,2-difluoropropyl spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate;tris(2-[3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butanoyl]xanthen-9-one);(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;3,3,4,4-tetrafluoropentyl cyclohexanecarboxylate

C138H168F10O28S5+4 — CID 159436310

IUPAC1-dibenzofuran-2-yl-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(2,2-difluoropropoxymethyl)oxane;2,2-difluoropropyl spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate;tris(2-[3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butanoyl]xanthen-9-one);(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;3,3,4,4-tetrafluoropentyl cyclohexanecarboxylate
SMILESCC(C)(C)C(C(=O)c1ccc2oc3ccccc3c(=O)c2c1)[S+]1CCOCC1.CC(C)(C)C(C(=O)c1ccc2oc3ccccc3c(=O)c2c1)[S+]1CCOCC1.CC(C)(C)C(C(=O)c1ccc2oc3ccccc3c(=O)c2c1)[S+]1CCOCC1.CC(C)(C)C(C(=O)c1ccc2oc3ccccc3c2c1)[S+]1CCOCC1.CC(F)(F)C(=O)OC1C2CC3C1OS(=O)(=O)C3C2.CC(F)(F)C(F)(F)CCOC(=O)C1CCCCC1.CC(F)(F)COC(=O)C12CC3CC(C1)C1(OCCO1)C(C3)C2.CC(F)(F)COCC1CCCCO1
InChIInChI=1S/3C23H25O4S.C22H25O3S.C16H22F2O4.C12H18F4O2.C10H12F2O5S.C9H16F2O2/c3*1-23(2,3)22(28-12-10-26-11-13-28)20(24)15-8-9-19-17(14-15)21(25)16-6-4-5-7-18(16)27-19;1-22(2,3)21(26-12-10-24-11-13-26)20(23)15-8-9-19-17(14-15)16-6-4-5-7-18(16)25-19;1-14(17,18)9-20-13(19)15-6-10-4-11(7-15)16(12(5-10)8-15)21-2-3-22-16;1-11(13,14)12(15,16)7-8-18-10(17)9-5-3-2-4-6-9;1-10(11,12)9(13)16-7-4-2-5-6(3-4)18(14,15)17-8(5)7;1-9(10,11)7-12-6-8-4-2-3-5-13-8/h3*4-9,14,22H,10-13H2,1-3H3;4-9,14,21H,10-13H2,1-3H3;10-12H,2-9H2,1H3;9H,2-8H2,1H3;4-8H,2-3H2,1H3;8H,2-7H2,1H3/q4*+1;;;;
InChIKeyLRPUKHXRWOMSBD-UHFFFAOYSA-N
MW2625.15 g/mol
LogP26.87
Rot. Bonds26

About 1-dibenzofuran-2-yl-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(2,2-difluoropropoxymethyl)oxane;2,2-difluoropropyl spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate;tris(2-[3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butanoyl]xanthen-9-one);(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;3,3,4,4-tetrafluoropentyl cyclohexanecarboxylate

1-dibenzofuran-2-yl-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(2,2-difluoropropoxymethyl)oxane;2,2-difluoropropyl spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate;tris(2-[3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butanoyl]xanthen-9-one);(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;3,3,4,4-tetrafluoropentyl cyclohexanecarboxylate (PubChem CID 159436310) has the molecular formula C138H168F10O28S5+4 and a molecular weight of 2625.15 g/mol. Its IUPAC name is 1-dibenzofuran-2-yl-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(2,2-difluoropropoxymethyl)oxane;2,2-difluoropropyl spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate;tris(2-[3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butanoyl]xanthen-9-one);(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;3,3,4,4-tetrafluoropentyl cyclohexanecarboxylate.

Molecular Properties

Compound Name1-dibenzofuran-2-yl-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(2,2-difluoropropoxymethyl)oxane;2,2-difluoropropyl spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate;tris(2-[3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butanoyl]xanthen-9-one);(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;3,3,4,4-tetrafluoropentyl cyclohexanecarboxylate
PubChem CID159436310
Molecular FormulaC138H168F10O28S5+4
Molecular Weight2625.15 g/mol
Exact Mass2623.01
IUPAC Name1-dibenzofuran-2-yl-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(2,2-difluoropropoxymethyl)oxane;2,2-difluoropropyl spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate;tris(2-[3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butanoyl]xanthen-9-one);(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;3,3,4,4-tetrafluoropentyl cyclohexanecarboxylate
SMILESCC(C)(C)C(C(=O)c1ccc2oc3ccccc3c(=O)c2c1)[S+]1CCOCC1.CC(C)(C)C(C(=O)c1ccc2oc3ccccc3c(=O)c2c1)[S+]1CCOCC1.CC(C)(C)C(C(=O)c1ccc2oc3ccccc3c(=O)c2c1)[S+]1CCOCC1.CC(C)(C)C(C(=O)c1ccc2oc3ccccc3c2c1)[S+]1CCOCC1.CC(F)(F)C(=O)OC1C2CC3C1OS(=O)(=O)C3C2.CC(F)(F)C(F)(F)CCOC(=O)C1CCCCC1.CC(F)(F)COC(=O)C12CC3CC(C1)C1(OCCO1)C(C3)C2.CC(F)(F)COCC1CCCCO1
InChIInChI=1S/3C23H25O4S.C22H25O3S.C16H22F2O4.C12H18F4O2.C10H12F2O5S.C9H16F2O2/c3*1-23(2,3)22(28-12-10-26-11-13-28)20(24)15-8-9-19-17(14-15)21(25)16-6-4-5-7-18(16)27-19;1-22(2,3)21(26-12-10-24-11-13-26)20(23)15-8-9-19-17(14-15)16-6-4-5-7-18(16)25-19;1-14(17,18)9-20-13(19)15-6-10-4-11(7-15)16(12(5-10)8-15)21-2-3-22-16;1-11(13,14)12(15,16)7-8-18-10(17)9-5-3-2-4-6-9;1-10(11,12)9(13)16-7-4-2-5-6(3-4)18(14,15)17-8(5)7;1-9(10,11)7-12-6-8-4-2-3-5-13-8/h3*4-9,14,22H,10-13H2,1-3H3;4-9,14,21H,10-13H2,1-3H3;10-12H,2-9H2,1H3;9H,2-8H2,1H3;4-8H,2-3H2,1H3;8H,2-7H2,1H3/q4*+1;;;;
InChIKeyLRPUKHXRWOMSBD-UHFFFAOYSA-N
XLogP26.87
TPSA368.16 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds26
Heavy Atoms181
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002625.15
LogP ≤ 526.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 1-dibenzofuran-2-yl-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(2,2-difluoropropoxymethyl)oxane;2,2-difluoropropyl spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate;tris(2-[3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butanoyl]xanthen-9-one);(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;3,3,4,4-tetrafluoropentyl cyclohexanecarboxylate with MolForge

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

Launch Full Analysis

Related Compounds

2-(2,2-Difluoropropoxymethyl)oxane;2,2-difluoropropyl spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate;1-[4-(2,4-dimethoxyphenoxy)naphthalen-1-yl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-1-(4-naphthalen-2-yloxynaphthalen-1-yl)-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)-1-[4-(4-propoxyphenoxy)naphthalen-1-yl]butan-1-one;(5,5-dioxo-4-oxa-5lambda6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;1-[4-(2,4-dipropoxyphenoxy)naphthalen-1-yl]-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;3,3,4,4-tetrafluoropentyl cyclohexanecarboxylate
CID 159783521

Frequently Asked Questions

What is the IUPAC name of 1-dibenzofuran-2-yl-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(2,2-difluoropropoxymethyl)oxane;2,2-difluoropropyl spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate;tris(2-[3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butanoyl]xanthen-9-one);(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;3,3,4,4-tetrafluoropentyl cyclohexanecarboxylate?
The IUPAC name of 1-dibenzofuran-2-yl-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(2,2-difluoropropoxymethyl)oxane;2,2-difluoropropyl spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate;tris(2-[3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butanoyl]xanthen-9-one);(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;3,3,4,4-tetrafluoropentyl cyclohexanecarboxylate (CID 159436310) is 1-dibenzofuran-2-yl-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(2,2-difluoropropoxymethyl)oxane;2,2-difluoropropyl spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate;tris(2-[3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butanoyl]xanthen-9-one);(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;3,3,4,4-tetrafluoropentyl cyclohexanecarboxylate.
What is the SMILES notation for 1-dibenzofuran-2-yl-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(2,2-difluoropropoxymethyl)oxane;2,2-difluoropropyl spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate;tris(2-[3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butanoyl]xanthen-9-one);(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;3,3,4,4-tetrafluoropentyl cyclohexanecarboxylate?
The canonical SMILES for 1-dibenzofuran-2-yl-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(2,2-difluoropropoxymethyl)oxane;2,2-difluoropropyl spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate;tris(2-[3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butanoyl]xanthen-9-one);(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;3,3,4,4-tetrafluoropentyl cyclohexanecarboxylate is CC(C)(C)C(C(=O)c1ccc2oc3ccccc3c(=O)c2c1)[S+]1CCOCC1.CC(C)(C)C(C(=O)c1ccc2oc3ccccc3c(=O)c2c1)[S+]1CCOCC1.CC(C)(C)C(C(=O)c1ccc2oc3ccccc3c(=O)c2c1)[S+]1CCOCC1.CC(C)(C)C(C(=O)c1ccc2oc3ccccc3c2c1)[S+]1CCOCC1.CC(F)(F)C(=O)OC1C2CC3C1OS(=O)(=O)C3C2.CC(F)(F)C(F)(F)CCOC(=O)C1CCCCC1.CC(F)(F)COC(=O)C12CC3CC(C1)C1(OCCO1)C(C3)C2.CC(F)(F)COCC1CCCCO1.
What is the InChIKey of 1-dibenzofuran-2-yl-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(2,2-difluoropropoxymethyl)oxane;2,2-difluoropropyl spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate;tris(2-[3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butanoyl]xanthen-9-one);(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;3,3,4,4-tetrafluoropentyl cyclohexanecarboxylate?
The InChIKey is LRPUKHXRWOMSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/3C23H25O4S.C22H25O3S.C16H22F2O4.C12H18F4O2.C10H12F2O5S.C9H16F2O2/c3*1-23(2,3)22(28-12-10-26-11-13-28)20(24)15-8-9-19-17(14-15)21(25)16-6-4-5-7-18(16)27-19;1-22(2,3)21(26-12-10-24-11-13-26)20(23)15-8-9-19-17(14-15)16-6-4-5-7-18(16)25-19;1-14(17,18)9-20-13(19)15-6-10-4-11(7-15)16(12(5-10)8-15)21-2-3-22-16;1-11(13,14)12(15,16)7-8-18-10(17)9-5-3-2-4-6-9;1-10(11,12)9(13)16-7-4-2-5-6(3-4)18(14,15)17-8(5)7;1-9(10,11)7-12-6-8-4-2-3-5-13-8/h3*4-9,14,22H,10-13H2,1-3H3;4-9,14,21H,10-13H2,1-3H3;10-12H,2-9H2,1H3;9H,2-8H2,1H3;4-8H,2-3H2,1H3;8H,2-7H2,1H3/q4*+1;;;;.
What are the key properties of 1-dibenzofuran-2-yl-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(2,2-difluoropropoxymethyl)oxane;2,2-difluoropropyl spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate;tris(2-[3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butanoyl]xanthen-9-one);(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;3,3,4,4-tetrafluoropentyl cyclohexanecarboxylate?
1-dibenzofuran-2-yl-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(2,2-difluoropropoxymethyl)oxane;2,2-difluoropropyl spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate;tris(2-[3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butanoyl]xanthen-9-one);(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;3,3,4,4-tetrafluoropentyl cyclohexanecarboxylate has a molecular weight of 2625.15 g/mol, XLogP of 26.87, 26 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dibenzofuran-2-yl-3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butan-1-one;2-(2,2-difluoropropoxymethyl)oxane;2,2-difluoropropyl spiro[1,3-dioxolane-2,4'-adamantane]-1'-carboxylate;tris(2-[3,3-dimethyl-2-(1,4-oxathian-4-ium-4-yl)butanoyl]xanthen-9-one);(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;3,3,4,4-tetrafluoropentyl cyclohexanecarboxylate is sourced from PubChem (CID 159436310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).