S-[(1R,2R,9S,10S)-7-benzyl-14-oxo-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-10-yl] ethanethioate

C20H26NO4S+ — CID 11317020

IUPACS-[(1R,2R,9S,10S)-7-benzyl-14-oxo-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-10-yl] ethanethioate
SMILESCC(=O)S[C@H]1CCOC(=O)[C@H]2[C@@H]1O[N+]1(Cc3ccccc3)CCCC[C@H]21
InChIInChI=1S/C20H26NO4S/c1-14(22)26-17-10-12-24-20(23)18-16-9-5-6-11-21(16,25-19(17)18)13-15-7-3-2-4-8-15/h2-4,7-8,16-19H,5-6,9-13H2,1H3/q+1/t16-,17+,18-,19-,21?/m1/s1
InChIKeyLSVKFHHLFJNCKB-NKSMOILXSA-N
MW376.50 g/mol
LogP3.08
Rot. Bonds3

About S-[(1R,2R,9S,10S)-7-benzyl-14-oxo-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-10-yl] ethanethioate

S-[(1R,2R,9S,10S)-7-benzyl-14-oxo-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-10-yl] ethanethioate (PubChem CID 11317020) has the molecular formula C20H26NO4S+ and a molecular weight of 376.50 g/mol. Its IUPAC name is S-[(1R,2R,9S,10S)-7-benzyl-14-oxo-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-10-yl] ethanethioate.

Molecular Properties

Compound NameS-[(1R,2R,9S,10S)-7-benzyl-14-oxo-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-10-yl] ethanethioate
PubChem CID11317020
Molecular FormulaC20H26NO4S+
Molecular Weight376.50 g/mol
Exact Mass376.16
IUPAC NameS-[(1R,2R,9S,10S)-7-benzyl-14-oxo-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-10-yl] ethanethioate
SMILESCC(=O)S[C@H]1CCOC(=O)[C@H]2[C@@H]1O[N+]1(Cc3ccccc3)CCCC[C@H]21
InChIInChI=1S/C20H26NO4S/c1-14(22)26-17-10-12-24-20(23)18-16-9-5-6-11-21(16,25-19(17)18)13-15-7-3-2-4-8-15/h2-4,7-8,16-19H,5-6,9-13H2,1H3/q+1/t16-,17+,18-,19-,21?/m1/s1
InChIKeyLSVKFHHLFJNCKB-NKSMOILXSA-N
XLogP3.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze S-[(1R,2R,9S,10S)-7-benzyl-14-oxo-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-10-yl] ethanethioate 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

(1R,2R,9R)-7-benzyl-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-14-one bromide
CID 11485849
(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
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
[(1R,2R,9S,10S)-7-benzyl-14-oxo-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-10-yl] acetate bromide
CID 11408040
[(1R,2R,9S,10S)-7-benzyl-14-oxo-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-10-yl] acetate
CID 11408041
(1R,2R,9R)-7-benzyl-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-14-one
CID 11485850
(1R,2R,8S,9S)-6-benzyl-9-phenylsulfanyl-7,12-dioxa-6-azoniatricyclo[6.5.0.02,6]tridecan-13-one bromide
CID 11488375
(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
(1R,2R,9S,10S)-10-phenylsulfanyl-8,13-dioxa-7-azatricyclo[7.5.0.02,7]tetradecan-14-one
CID 12994665

Frequently Asked Questions

What is the IUPAC name of S-[(1R,2R,9S,10S)-7-benzyl-14-oxo-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-10-yl] ethanethioate?
The IUPAC name of 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) is S-[(1R,2R,9S,10S)-7-benzyl-14-oxo-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-10-yl] ethanethioate.
What is the SMILES notation for S-[(1R,2R,9S,10S)-7-benzyl-14-oxo-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-10-yl] ethanethioate?
The canonical SMILES for S-[(1R,2R,9S,10S)-7-benzyl-14-oxo-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-10-yl] ethanethioate is CC(=O)S[C@H]1CCOC(=O)[C@H]2[C@@H]1O[N+]1(Cc3ccccc3)CCCC[C@H]21.
What is the InChIKey of S-[(1R,2R,9S,10S)-7-benzyl-14-oxo-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-10-yl] ethanethioate?
The InChIKey is LSVKFHHLFJNCKB-NKSMOILXSA-N. The full InChI is InChI=1S/C20H26NO4S/c1-14(22)26-17-10-12-24-20(23)18-16-9-5-6-11-21(16,25-19(17)18)13-15-7-3-2-4-8-15/h2-4,7-8,16-19H,5-6,9-13H2,1H3/q+1/t16-,17+,18-,19-,21?/m1/s1.
What are the key properties of S-[(1R,2R,9S,10S)-7-benzyl-14-oxo-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-10-yl] ethanethioate?
S-[(1R,2R,9S,10S)-7-benzyl-14-oxo-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-10-yl] ethanethioate has a molecular weight of 376.50 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(1R,2R,9S,10S)-7-benzyl-14-oxo-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-10-yl] ethanethioate is sourced from PubChem (CID 11317020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).