(1R,2R,8S,9S)-6-benzyl-9-phenylsulfanyl-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-13-one bromide

C23H26BrNO3S — CID 11488375

IUPAC(1R,2R,8S,9S)-6-benzyl-9-phenylsulfanyl-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-13-one bromide
SMILESO=C1OCC[C@H](Sc2ccccc2)[C@H]2O[N+]3(Cc4ccccc4)CCC[C@@H]3[C@@H]12.[Br-]
InChIInChI=1S/C23H26NO3S.BrH/c25-23-21-19-12-7-14-24(19,16-17-8-3-1-4-9-17)27-22(21)20(13-15-26-23)28-18-10-5-2-6-11-18;/h1-6,8-11,19-22H,7,12-16H2;1H/q+1;/p-1/t19-,20+,21-,22-,24?;/m1./s1
InChIKeyVGBPZJACHNCFRA-FPVVQYMGSA-M
MW476.44 g/mol
LogP1.21
Rot. Bonds4

About (1R,2R,8S,9S)-6-benzyl-9-phenylsulfanyl-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-13-one bromide

(1R,2R,8S,9S)-6-benzyl-9-phenylsulfanyl-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-13-one bromide (PubChem CID 11488375) has the molecular formula C23H26BrNO3S and a molecular weight of 476.44 g/mol. Its IUPAC name is (1R,2R,8S,9S)-6-benzyl-9-phenylsulfanyl-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-13-one bromide.

Molecular Properties

Compound Name(1R,2R,8S,9S)-6-benzyl-9-phenylsulfanyl-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-13-one bromide
PubChem CID11488375
Molecular FormulaC23H26BrNO3S
Molecular Weight476.44 g/mol
Exact Mass475.08
IUPAC Name(1R,2R,8S,9S)-6-benzyl-9-phenylsulfanyl-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-13-one bromide
SMILESO=C1OCC[C@H](Sc2ccccc2)[C@H]2O[N+]3(Cc4ccccc4)CCC[C@@H]3[C@@H]12.[Br-]
InChIInChI=1S/C23H26NO3S.BrH/c25-23-21-19-12-7-14-24(19,16-17-8-3-1-4-9-17)27-22(21)20(13-15-26-23)28-18-10-5-2-6-11-18;/h1-6,8-11,19-22H,7,12-16H2;1H/q+1;/p-1/t19-,20+,21-,22-,24?;/m1./s1
InChIKeyVGBPZJACHNCFRA-FPVVQYMGSA-M
XLogP1.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.44
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (1R,2R,8S,9S)-6-benzyl-9-phenylsulfanyl-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-13-one bromide with MolForge

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Related Compounds

(1R,2R,8S,9S)-9-phenylsulfanyl-7,12-dioxa-6-azatricyclo[6.5.0.02,6]tridecan-13-one
CID 12994669
(1S,2R,8R,9R)-9-phenylsulfanyl-7,12-dioxa-6-azatricyclo[6.5.0.02,6]tridecan-13-one
CID 21673476
(3R,4S,5S)-3-[(2R)-1-benzylpyrrolidin-2-yl]-4-hydroxy-5-phenylsulfanyloxepan-2-one
CID 11211667
(1R,2R,9S,10S)-7-benzyl-10-phenylsulfanyl-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-14-one bromide
CID 11271798
(1R,2R,9S,10S)-7-benzyl-10-phenylsulfanyl-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-14-one
CID 11271799
(1R,2R,8R)-6-benzyl-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-13-one bromide
CID 11291584
(1R,2R,8R)-6-benzyl-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-13-one
CID 11291585
S-[(1R,2R,9S,10S)-7-benzyl-14-oxo-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-10-yl] ethanethioate bromide
CID 11317019
S-[(1R,2R,9S,10S)-7-benzyl-14-oxo-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-10-yl] ethanethioate
CID 11317020
(1R,2R,8S,9S)-6-benzyl-9-phenylsulfanyl-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-13-one
CID 11488376
S-[(1R,2R,8S,9S)-6-benzyl-13-oxo-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-9-yl] ethanethioate bromide
CID 11775077
S-[(1R,2R,8S,9S)-6-benzyl-13-oxo-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-9-yl] ethanethioate
CID 11775078

Frequently Asked Questions

What is the IUPAC name of (1R,2R,8S,9S)-6-benzyl-9-phenylsulfanyl-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-13-one bromide?
The IUPAC name of (1R,2R,8S,9S)-6-benzyl-9-phenylsulfanyl-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-13-one bromide (CID 11488375) is (1R,2R,8S,9S)-6-benzyl-9-phenylsulfanyl-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-13-one bromide.
What is the SMILES notation for (1R,2R,8S,9S)-6-benzyl-9-phenylsulfanyl-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-13-one bromide?
The canonical SMILES for (1R,2R,8S,9S)-6-benzyl-9-phenylsulfanyl-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-13-one bromide is O=C1OCC[C@H](Sc2ccccc2)[C@H]2O[N+]3(Cc4ccccc4)CCC[C@@H]3[C@@H]12.[Br-].
What is the InChIKey of (1R,2R,8S,9S)-6-benzyl-9-phenylsulfanyl-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-13-one bromide?
The InChIKey is VGBPZJACHNCFRA-FPVVQYMGSA-M. The full InChI is InChI=1S/C23H26NO3S.BrH/c25-23-21-19-12-7-14-24(19,16-17-8-3-1-4-9-17)27-22(21)20(13-15-26-23)28-18-10-5-2-6-11-18;/h1-6,8-11,19-22H,7,12-16H2;1H/q+1;/p-1/t19-,20+,21-,22-,24?;/m1./s1.
What are the key properties of (1R,2R,8S,9S)-6-benzyl-9-phenylsulfanyl-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-13-one bromide?
(1R,2R,8S,9S)-6-benzyl-9-phenylsulfanyl-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-13-one bromide has a molecular weight of 476.44 g/mol, XLogP of 1.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,8S,9S)-6-benzyl-9-phenylsulfanyl-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-13-one bromide is sourced from PubChem (CID 11488375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).