[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 9,10,10-trioxothioxanthene-3-carboxylate

C26H27NO6S — CID 2351187

IUPAC[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 9,10,10-trioxothioxanthene-3-carboxylate
SMILESCC1(C)C[C@H]2C[C@](C)(CN2C(=O)COC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)C1
InChIInChI=1S/C26H27NO6S/c1-25(2)11-17-12-26(3,14-25)15-27(17)22(28)13-33-24(30)16-8-9-19-21(10-16)34(31,32)20-7-5-4-6-18(20)23(19)29/h4-10,17H,11-15H2,1-3H3/t17-,26-/m0/s1
InChIKeyATFOMIRKYJOQOU-QLXKLKPCSA-N
MW481.57 g/mol
LogP3.65
Rot. Bonds3

About [2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 9,10,10-trioxothioxanthene-3-carboxylate

[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 9,10,10-trioxothioxanthene-3-carboxylate (PubChem CID 2351187) has the molecular formula C26H27NO6S and a molecular weight of 481.57 g/mol. Its IUPAC name is [2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 9,10,10-trioxothioxanthene-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 9,10,10-trioxothioxanthene-3-carboxylate
PubChem CID2351187
Molecular FormulaC26H27NO6S
Molecular Weight481.57 g/mol
Exact Mass481.16
IUPAC Name[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 9,10,10-trioxothioxanthene-3-carboxylate
SMILESCC1(C)C[C@H]2C[C@](C)(CN2C(=O)COC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)C1
InChIInChI=1S/C26H27NO6S/c1-25(2)11-17-12-26(3,14-25)15-27(17)22(28)13-33-24(30)16-8-9-19-21(10-16)34(31,32)20-7-5-4-6-18(20)23(19)29/h4-10,17H,11-15H2,1-3H3/t17-,26-/m0/s1
InChIKeyATFOMIRKYJOQOU-QLXKLKPCSA-N
XLogP3.65
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 9,10,10-trioxothioxanthene-3-carboxylate with MolForge

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Related Compounds

[2-oxo-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 9,10-dioxoanthracene-1-carboxylate
CID 98183493
[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-fluorobenzoate
CID 7758828
[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-hydroxybenzoate
CID 2369744
[2-oxo-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl] 4-fluorobenzoate
CID 23934326
[2-oxo-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-bromobenzoate
CID 98166180
[2-oxo-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-chlorobenzoate
CID 98297151
[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-methoxybenzoate
CID 7703289
[2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-phenylbenzoate
CID 50937544
[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 4-tert-butylbenzoate
CID 2354748
[2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3-fluoro-4-methoxybenzoate
CID 50938293
[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 3,5-dichlorobenzoate
CID 2408442
[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 2361420

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 9,10,10-trioxothioxanthene-3-carboxylate?
The IUPAC name of [2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 9,10,10-trioxothioxanthene-3-carboxylate (CID 2351187) is [2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 9,10,10-trioxothioxanthene-3-carboxylate.
What is the SMILES notation for [2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 9,10,10-trioxothioxanthene-3-carboxylate?
The canonical SMILES for [2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 9,10,10-trioxothioxanthene-3-carboxylate is CC1(C)C[C@H]2C[C@](C)(CN2C(=O)COC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)C1.
What is the InChIKey of [2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 9,10,10-trioxothioxanthene-3-carboxylate?
The InChIKey is ATFOMIRKYJOQOU-QLXKLKPCSA-N. The full InChI is InChI=1S/C26H27NO6S/c1-25(2)11-17-12-26(3,14-25)15-27(17)22(28)13-33-24(30)16-8-9-19-21(10-16)34(31,32)20-7-5-4-6-18(20)23(19)29/h4-10,17H,11-15H2,1-3H3/t17-,26-/m0/s1.
What are the key properties of [2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 9,10,10-trioxothioxanthene-3-carboxylate?
[2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 9,10,10-trioxothioxanthene-3-carboxylate has a molecular weight of 481.57 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 9,10,10-trioxothioxanthene-3-carboxylate is sourced from PubChem (CID 2351187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).