(1R,2R,9S,10S)-7-benzyl-10-phenylsulfanyl-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-14-one bromide

C24H28BrNO3S — CID 11271798

IUPAC(1R,2R,9S,10S)-7-benzyl-10-phenylsulfanyl-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-14-one bromide
SMILESO=C1OCC[C@H](Sc2ccccc2)[C@H]2O[N+]3(Cc4ccccc4)CCCC[C@@H]3[C@@H]12.[Br-]
InChIInChI=1S/C24H28NO3S.BrH/c26-24-22-20-13-7-8-15-25(20,17-18-9-3-1-4-10-18)28-23(22)21(14-16-27-24)29-19-11-5-2-6-12-19;/h1-6,9-12,20-23H,7-8,13-17H2;1H/q+1;/p-1/t20-,21+,22-,23-,25?;/m1./s1
InChIKeyNPKOSFFQTHJJRV-HJYBLNMGSA-M
MW490.46 g/mol
LogP1.60
Rot. Bonds4

About (1R,2R,9S,10S)-7-benzyl-10-phenylsulfanyl-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-14-one bromide

(1R,2R,9S,10S)-7-benzyl-10-phenylsulfanyl-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-14-one bromide (PubChem CID 11271798) has the molecular formula C24H28BrNO3S and a molecular weight of 490.46 g/mol. Its IUPAC name is (1R,2R,9S,10S)-7-benzyl-10-phenylsulfanyl-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-14-one bromide.

Molecular Properties

Compound Name(1R,2R,9S,10S)-7-benzyl-10-phenylsulfanyl-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-14-one bromide
PubChem CID11271798
Molecular FormulaC24H28BrNO3S
Molecular Weight490.46 g/mol
Exact Mass489.10
IUPAC Name(1R,2R,9S,10S)-7-benzyl-10-phenylsulfanyl-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-14-one bromide
SMILESO=C1OCC[C@H](Sc2ccccc2)[C@H]2O[N+]3(Cc4ccccc4)CCCC[C@@H]3[C@@H]12.[Br-]
InChIInChI=1S/C24H28NO3S.BrH/c26-24-22-20-13-7-8-15-25(20,17-18-9-3-1-4-10-18)28-23(22)21(14-16-27-24)29-19-11-5-2-6-12-19;/h1-6,9-12,20-23H,7-8,13-17H2;1H/q+1;/p-1/t20-,21+,22-,23-,25?;/m1./s1
InChIKeyNPKOSFFQTHJJRV-HJYBLNMGSA-M
XLogP1.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.46
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2R,9S,10S)-7-benzyl-10-phenylsulfanyl-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-14-one bromide with MolForge

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Related Compounds

(1R,2R,9R)-7-benzyl-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-14-one bromide
CID 11485849
(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
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
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
(3R,4S,5S)-3-[(2R)-1-benzylpiperidin-2-yl]-4-hydroxy-5-phenylsulfanyloxepan-2-one
CID 11338873
[(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,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
(3S,4S,5S)-3-[(2R)-1-benzylpiperidin-2-yl]-4-hydroxy-5-phenylsulfanyloxepan-2-one
CID 11750251
(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 (1R,2R,9S,10S)-7-benzyl-10-phenylsulfanyl-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-14-one bromide?
The IUPAC name of (1R,2R,9S,10S)-7-benzyl-10-phenylsulfanyl-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-14-one bromide (CID 11271798) is (1R,2R,9S,10S)-7-benzyl-10-phenylsulfanyl-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-14-one bromide.
What is the SMILES notation for (1R,2R,9S,10S)-7-benzyl-10-phenylsulfanyl-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-14-one bromide?
The canonical SMILES for (1R,2R,9S,10S)-7-benzyl-10-phenylsulfanyl-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-14-one bromide is O=C1OCC[C@H](Sc2ccccc2)[C@H]2O[N+]3(Cc4ccccc4)CCCC[C@@H]3[C@@H]12.[Br-].
What is the InChIKey of (1R,2R,9S,10S)-7-benzyl-10-phenylsulfanyl-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-14-one bromide?
The InChIKey is NPKOSFFQTHJJRV-HJYBLNMGSA-M. The full InChI is InChI=1S/C24H28NO3S.BrH/c26-24-22-20-13-7-8-15-25(20,17-18-9-3-1-4-10-18)28-23(22)21(14-16-27-24)29-19-11-5-2-6-12-19;/h1-6,9-12,20-23H,7-8,13-17H2;1H/q+1;/p-1/t20-,21+,22-,23-,25?;/m1./s1.
What are the key properties of (1R,2R,9S,10S)-7-benzyl-10-phenylsulfanyl-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-14-one bromide?
(1R,2R,9S,10S)-7-benzyl-10-phenylsulfanyl-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-14-one bromide has a molecular weight of 490.46 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,9S,10S)-7-benzyl-10-phenylsulfanyl-8,13-dioxa-7-azoniatricyclo[7.5.0.02,7]tetradecan-14-one bromide is sourced from PubChem (CID 11271798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).