(E,2R,3R)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-hydroxy-2-methylhex-4-en-1-one;(E,2R,3R)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-methoxy-2-methylhex-4-en-1-one;trifluoroborane;trimethyloxidanium;fluoride

C38H65BF4N2O9S2 — CID 161098182

IUPAC(E,2R,3R)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-hydroxy-2-methylhex-4-en-1-one;(E,2R,3R)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-methoxy-2-methylhex-4-en-1-one;trifluoroborane;trimethyloxidanium;fluoride
SMILESC/C=C/[C@@H](O)[C@@H](C)C(=O)N1C2CC3CCC2(CS1(=O)=O)C3(C)C.C/C=C/[C@@H](OC)[C@@H](C)C(=O)N1C2CC3CCC2(CS1(=O)=O)C3(C)C.C[O+](C)C.FB(F)F.[F-]
InChIInChI=1S/C18H29NO4S.C17H27NO4S.C3H9O.BF3.FH/c1-6-7-14(23-5)12(2)16(20)19-15-10-13-8-9-18(15,17(13,3)4)11-24(19,21)22;1-5-6-13(19)11(2)15(20)18-14-9-12-7-8-17(14,16(12,3)4)10-23(18,21)22;1-4(2)3;2-1(3)4;/h6-7,12-15H,8-11H2,1-5H3;5-6,11-14,19H,7-10H2,1-4H3;1-3H3;;1H/q;;+1;;/p-1/b7-6+;6-5+;;;/t12-,13?,14-,15?,18?;11-,12?,13-,14?,17?;;;/m11.../s1
InChIKeyUIBNFZAVJOSAHD-IOIQHBCOSA-M
MW844.88 g/mol
LogP2.82
Rot. Bonds7

About (E,2R,3R)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-hydroxy-2-methylhex-4-en-1-one;(E,2R,3R)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-methoxy-2-methylhex-4-en-1-one;trifluoroborane;trimethyloxidanium;fluoride

(E,2R,3R)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-hydroxy-2-methylhex-4-en-1-one;(E,2R,3R)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-methoxy-2-methylhex-4-en-1-one;trifluoroborane;trimethyloxidanium;fluoride (PubChem CID 161098182) has the molecular formula C38H65BF4N2O9S2 and a molecular weight of 844.88 g/mol. Its IUPAC name is (E,2R,3R)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-hydroxy-2-methylhex-4-en-1-one;(E,2R,3R)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-methoxy-2-methylhex-4-en-1-one;trifluoroborane;trimethyloxidanium;fluoride.

Molecular Properties

Compound Name(E,2R,3R)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-hydroxy-2-methylhex-4-en-1-one;(E,2R,3R)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-methoxy-2-methylhex-4-en-1-one;trifluoroborane;trimethyloxidanium;fluoride
PubChem CID161098182
Molecular FormulaC38H65BF4N2O9S2
Molecular Weight844.88 g/mol
Exact Mass844.42
IUPAC Name(E,2R,3R)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-hydroxy-2-methylhex-4-en-1-one;(E,2R,3R)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-methoxy-2-methylhex-4-en-1-one;trifluoroborane;trimethyloxidanium;fluoride
SMILESC/C=C/[C@@H](O)[C@@H](C)C(=O)N1C2CC3CCC2(CS1(=O)=O)C3(C)C.C/C=C/[C@@H](OC)[C@@H](C)C(=O)N1C2CC3CCC2(CS1(=O)=O)C3(C)C.C[O+](C)C.FB(F)F.[F-]
InChIInChI=1S/C18H29NO4S.C17H27NO4S.C3H9O.BF3.FH/c1-6-7-14(23-5)12(2)16(20)19-15-10-13-8-9-18(15,17(13,3)4)11-24(19,21)22;1-5-6-13(19)11(2)15(20)18-14-9-12-7-8-17(14,16(12,3)4)10-23(18,21)22;1-4(2)3;2-1(3)4;/h6-7,12-15H,8-11H2,1-5H3;5-6,11-14,19H,7-10H2,1-4H3;1-3H3;;1H/q;;+1;;/p-1/b7-6+;6-5+;;;/t12-,13?,14-,15?,18?;11-,12?,13-,14?,17?;;;/m11.../s1
InChIKeyUIBNFZAVJOSAHD-IOIQHBCOSA-M
XLogP2.82
TPSA141.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500844.88
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (E,2R,3R)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-hydroxy-2-methylhex-4-en-1-one;(E,2R,3R)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-methoxy-2-methylhex-4-en-1-one;trifluoroborane;trimethyloxidanium;fluoride 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

(2R,3R)-1-[(1R,5S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-hydroxy-2-methylhept-6-en-1-one;(2R,3R)-1-[(1R,5S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-methoxy-2-methylhept-6-en-1-one;trifluoroborane;trimethyloxidanium;fluoride
CID 160537241
(2S)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-hydroxy-2-methoxyethanone
CID 11088001
(2S,3R)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-hydroxy-2,4-dimethylpent-4-en-1-one
CID 134904169
(2S,3R)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-hydroxy-2-methyl-3-phenylpropan-1-one
CID 10872540
(2R,3R)-1-[(1R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-hydroxy-2-methylhept-6-en-1-one
CID 154029677
(2S,3S,4R)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-hydroxy-2,4-dimethylhept-6-en-1-one
CID 135029785
(2R)-2-amino-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-4-fluorobutan-1-one
CID 59001010
(E)-1-[(1S,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]but-2-en-1-one
CID 98463178
1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]but-2-en-1-one
CID 138113678
(3S,6R,7S,8S)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3,7-dihydroxy-4,4,6,8-tetramethylundec-9-ene-1,5-dione
CID 91460703
(2R)-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-2-ethenyl-4-methylpent-3-en-1-one
CID 139263536
(2S)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-2,6-dimethylheptan-1-one
CID 135055244

Frequently Asked Questions

What is the IUPAC name of (E,2R,3R)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-hydroxy-2-methylhex-4-en-1-one;(E,2R,3R)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-methoxy-2-methylhex-4-en-1-one;trifluoroborane;trimethyloxidanium;fluoride?
The IUPAC name of (E,2R,3R)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-hydroxy-2-methylhex-4-en-1-one;(E,2R,3R)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-methoxy-2-methylhex-4-en-1-one;trifluoroborane;trimethyloxidanium;fluoride (CID 161098182) is (E,2R,3R)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-hydroxy-2-methylhex-4-en-1-one;(E,2R,3R)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-methoxy-2-methylhex-4-en-1-one;trifluoroborane;trimethyloxidanium;fluoride.
What is the SMILES notation for (E,2R,3R)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-hydroxy-2-methylhex-4-en-1-one;(E,2R,3R)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-methoxy-2-methylhex-4-en-1-one;trifluoroborane;trimethyloxidanium;fluoride?
The canonical SMILES for (E,2R,3R)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-hydroxy-2-methylhex-4-en-1-one;(E,2R,3R)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-methoxy-2-methylhex-4-en-1-one;trifluoroborane;trimethyloxidanium;fluoride is C/C=C/[C@@H](O)[C@@H](C)C(=O)N1C2CC3CCC2(CS1(=O)=O)C3(C)C.C/C=C/[C@@H](OC)[C@@H](C)C(=O)N1C2CC3CCC2(CS1(=O)=O)C3(C)C.C[O+](C)C.FB(F)F.[F-].
What is the InChIKey of (E,2R,3R)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-hydroxy-2-methylhex-4-en-1-one;(E,2R,3R)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-methoxy-2-methylhex-4-en-1-one;trifluoroborane;trimethyloxidanium;fluoride?
The InChIKey is UIBNFZAVJOSAHD-IOIQHBCOSA-M. The full InChI is InChI=1S/C18H29NO4S.C17H27NO4S.C3H9O.BF3.FH/c1-6-7-14(23-5)12(2)16(20)19-15-10-13-8-9-18(15,17(13,3)4)11-24(19,21)22;1-5-6-13(19)11(2)15(20)18-14-9-12-7-8-17(14,16(12,3)4)10-23(18,21)22;1-4(2)3;2-1(3)4;/h6-7,12-15H,8-11H2,1-5H3;5-6,11-14,19H,7-10H2,1-4H3;1-3H3;;1H/q;;+1;;/p-1/b7-6+;6-5+;;;/t12-,13?,14-,15?,18?;11-,12?,13-,14?,17?;;;/m11.../s1.
What are the key properties of (E,2R,3R)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-hydroxy-2-methylhex-4-en-1-one;(E,2R,3R)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-methoxy-2-methylhex-4-en-1-one;trifluoroborane;trimethyloxidanium;fluoride?
(E,2R,3R)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-hydroxy-2-methylhex-4-en-1-one;(E,2R,3R)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-methoxy-2-methylhex-4-en-1-one;trifluoroborane;trimethyloxidanium;fluoride has a molecular weight of 844.88 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,3R)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-hydroxy-2-methylhex-4-en-1-one;(E,2R,3R)-1-(10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl)-3-methoxy-2-methylhex-4-en-1-one;trifluoroborane;trimethyloxidanium;fluoride is sourced from PubChem (CID 161098182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).