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

C23H26NO3S+ — CID 11488376

IUPAC(1R,2R,8S,9S)-6-benzyl-9-phenylsulfanyl-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-13-one
SMILESO=C1OCC[C@H](Sc2ccccc2)[C@H]2O[N+]3(Cc4ccccc4)CCC[C@@H]3[C@@H]12
InChIInChI=1S/C23H26NO3S/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/q+1/t19-,20+,21-,22-,24?/m1/s1
InChIKeyCQGBBXRRJSPZLB-POQMNXHYSA-N
MW396.53 g/mol
LogP4.20
Rot. Bonds4

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

(1R,2R,8S,9S)-6-benzyl-9-phenylsulfanyl-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-13-one (PubChem CID 11488376) has the molecular formula C23H26NO3S+ and a molecular weight of 396.53 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.

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
PubChem CID11488376
Molecular FormulaC23H26NO3S+
Molecular Weight396.53 g/mol
Exact Mass396.16
IUPAC Name(1R,2R,8S,9S)-6-benzyl-9-phenylsulfanyl-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-13-one
SMILESO=C1OCC[C@H](Sc2ccccc2)[C@H]2O[N+]3(Cc4ccccc4)CCC[C@@H]3[C@@H]12
InChIInChI=1S/C23H26NO3S/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/q+1/t19-,20+,21-,22-,24?/m1/s1
InChIKeyCQGBBXRRJSPZLB-POQMNXHYSA-N
XLogP4.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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 bromide
CID 11488375
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?
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 (CID 11488376) is (1R,2R,8S,9S)-6-benzyl-9-phenylsulfanyl-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-13-one.
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?
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 is O=C1OCC[C@H](Sc2ccccc2)[C@H]2O[N+]3(Cc4ccccc4)CCC[C@@H]3[C@@H]12.
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?
The InChIKey is CQGBBXRRJSPZLB-POQMNXHYSA-N. The full InChI is InChI=1S/C23H26NO3S/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/q+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?
(1R,2R,8S,9S)-6-benzyl-9-phenylsulfanyl-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-13-one has a molecular weight of 396.53 g/mol, XLogP of 4.20, 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 is sourced from PubChem (CID 11488376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).