(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

C40H69BF4N2O9S2 — CID 160537241

IUPAC(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
SMILESC=CCC[C@@H](O)[C@@H](C)C(=O)N1[C@H]2CC3CC[C@@]2(CS1(=O)=O)C3(C)C.C=CCC[C@@H](OC)[C@@H](C)C(=O)N1[C@H]2CC3CC[C@@]2(CS1(=O)=O)C3(C)C.C[O+](C)C.FB(F)F.[F-]
InChIInChI=1S/C19H31NO4S.C18H29NO4S.C3H9O.BF3.FH/c1-6-7-8-15(24-5)13(2)17(21)20-16-11-14-9-10-19(16,18(14,3)4)12-25(20,22)23;1-5-6-7-14(20)12(2)16(21)19-15-10-13-8-9-18(15,17(13,3)4)11-24(19,22)23;1-4(2)3;2-1(3)4;/h6,13-16H,1,7-12H2,2-5H3;5,12-15,20H,1,6-11H2,2-4H3;1-3H3;;1H/q;;+1;;/p-1/t13-,14?,15-,16+,19+;12-,13?,14-,15+,18+;;;/m11.../s1
InChIKeyQWHVVJHOZWRKCE-AJEQZUONSA-M
MW872.93 g/mol
LogP3.60
Rot. Bonds11

About (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

(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 (PubChem CID 160537241) has the molecular formula C40H69BF4N2O9S2 and a molecular weight of 872.93 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID160537241
Molecular FormulaC40H69BF4N2O9S2
Molecular Weight872.93 g/mol
Exact Mass872.45
IUPAC Name(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
SMILESC=CCC[C@@H](O)[C@@H](C)C(=O)N1[C@H]2CC3CC[C@@]2(CS1(=O)=O)C3(C)C.C=CCC[C@@H](OC)[C@@H](C)C(=O)N1[C@H]2CC3CC[C@@]2(CS1(=O)=O)C3(C)C.C[O+](C)C.FB(F)F.[F-]
InChIInChI=1S/C19H31NO4S.C18H29NO4S.C3H9O.BF3.FH/c1-6-7-8-15(24-5)13(2)17(21)20-16-11-14-9-10-19(16,18(14,3)4)12-25(20,22)23;1-5-6-7-14(20)12(2)16(21)19-15-10-13-8-9-18(15,17(13,3)4)11-24(19,22)23;1-4(2)3;2-1(3)4;/h6,13-16H,1,7-12H2,2-5H3;5,12-15,20H,1,6-11H2,2-4H3;1-3H3;;1H/q;;+1;;/p-1/t13-,14?,15-,16+,19+;12-,13?,14-,15+,18+;;;/m11.../s1
InChIKeyQWHVVJHOZWRKCE-AJEQZUONSA-M
XLogP3.60
TPSA141.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500872.93
LogP ≤ 53.60
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 (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCC[C@@H](O)[C@@H](C)C(=O)N1[C@H]2CC3CC[C@@]2(CS1(=O)=O)C3(C)C.C=CCC[C@@H](OC)[C@@H](C)C(=O)N1[C@H]2CC3CC[C@@]2(CS1(=O)=O)C3(C)C.C[O+](C)C.FB(F)F.[F-].
What is the InChIKey of (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?
The InChIKey is QWHVVJHOZWRKCE-AJEQZUONSA-M. The full InChI is InChI=1S/C19H31NO4S.C18H29NO4S.C3H9O.BF3.FH/c1-6-7-8-15(24-5)13(2)17(21)20-16-11-14-9-10-19(16,18(14,3)4)12-25(20,22)23;1-5-6-7-14(20)12(2)16(21)19-15-10-13-8-9-18(15,17(13,3)4)11-24(19,22)23;1-4(2)3;2-1(3)4;/h6,13-16H,1,7-12H2,2-5H3;5,12-15,20H,1,6-11H2,2-4H3;1-3H3;;1H/q;;+1;;/p-1/t13-,14?,15-,16+,19+;12-,13?,14-,15+,18+;;;/m11.../s1.
What are the key properties of (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?
(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 has a molecular weight of 872.93 g/mol, XLogP of 3.60, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 160537241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).