[(1S,5S,8aS,8bR)-1-(1-hydroxyethyl)-5-methylsulfanyl-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindol-4-yl] hydrogen carbonate

C14H19NO5S — CID 67691969

IUPAC[(1S,5S,8aS,8bR)-1-(1-hydroxyethyl)-5-methylsulfanyl-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindol-4-yl] hydrogen carbonate
SMILESCS[C@H]1CCC[C@H]2C1=C(OC(=O)O)N1C(=O)[C@H](C(C)O)[C@@H]21
InChIInChI=1S/C14H19NO5S/c1-6(16)9-11-7-4-3-5-8(21-2)10(7)13(20-14(18)19)15(11)12(9)17/h6-9,11,16H,3-5H2,1-2H3,(H,18,19)/t6?,7-,8-,9+,11+/m0/s1
InChIKeyKKELMLUXCODJET-RWVIBHTCSA-N
MW313.38 g/mol
LogP1.65
Rot. Bonds3

About [(1S,5S,8aS,8bR)-1-(1-hydroxyethyl)-5-methylsulfanyl-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindol-4-yl] hydrogen carbonate

[(1S,5S,8aS,8bR)-1-(1-hydroxyethyl)-5-methylsulfanyl-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindol-4-yl] hydrogen carbonate (PubChem CID 67691969) has the molecular formula C14H19NO5S and a molecular weight of 313.38 g/mol. Its IUPAC name is [(1S,5S,8aS,8bR)-1-(1-hydroxyethyl)-5-methylsulfanyl-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindol-4-yl] hydrogen carbonate.

Molecular Properties

Compound Name[(1S,5S,8aS,8bR)-1-(1-hydroxyethyl)-5-methylsulfanyl-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindol-4-yl] hydrogen carbonate
PubChem CID67691969
Molecular FormulaC14H19NO5S
Molecular Weight313.38 g/mol
Exact Mass313.10
IUPAC Name[(1S,5S,8aS,8bR)-1-(1-hydroxyethyl)-5-methylsulfanyl-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindol-4-yl] hydrogen carbonate
SMILESCS[C@H]1CCC[C@H]2C1=C(OC(=O)O)N1C(=O)[C@H](C(C)O)[C@@H]21
InChIInChI=1S/C14H19NO5S/c1-6(16)9-11-7-4-3-5-8(21-2)10(7)13(20-14(18)19)15(11)12(9)17/h6-9,11,16H,3-5H2,1-2H3,(H,18,19)/t6?,7-,8-,9+,11+/m0/s1
InChIKeyKKELMLUXCODJET-RWVIBHTCSA-N
XLogP1.65
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(1S,5S,8aS,8bR)-1-(1-hydroxyethyl)-5-methylsulfanyl-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindol-4-yl] hydrogen carbonate with MolForge

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Related Compounds

(1S,5S,8aS,8bR)-5-(2-hydroxyethoxy)-1-[(1R)-1-hydroxyethyl]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid
CID 10473013
methyl (1S,5S,8aS,8bR)-1-[(1R)-1-hydroxyethyl]-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboperoxoate
CID 155115510
1-(1-hydroxyethyl)-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
CID 59951066
1-(1-hydroxyethyl)-5-(2-iodophenoxy)-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid
CID 59951138
potassium 1-(1-hydroxyethyl)-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
CID 74993953
sodium (1S,5S,8aR,8bR)-1-[(1R)-1-hydroxyethyl]-5-(2-iodoethoxy)-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
CID 23680269
benzyl (1S,5S,8aS,8bR)-1-[(1R)-1-hydroxyethyl]-5-methoxy-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
CID 10894009
(1S,5S,8aS,8bR)-1-(1-hydroxyethyl)-5-[2-hydroxyethylcarbamoyl(methyl)amino]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylic acid
CID 67810030
(1S,2R,3S)-9-acetyl-3-[(1R)-1-hydroxyethyl]-4-oxo-5,9-diazatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylic acid
CID 10756190
prop-2-enyl (1S,8aS,8bR)-1-[(1R)-1-hydroxyethyl]-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindole-4-carboxylate
CID 15238339
(1S,2R,3S)-9-ethanimidoyl-3-[(1R)-1-hydroxyethyl]-4-oxo-5,9-diazatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylic acid
CID 10637457
(1S,2R,3S)-3-[(1R)-1-hydroxyethyl]-4-oxo-5,10-diazatricyclo[5.4.0.02,5]undec-6-ene-6-carboxylic acid
CID 15238379

Frequently Asked Questions

What is the IUPAC name of [(1S,5S,8aS,8bR)-1-(1-hydroxyethyl)-5-methylsulfanyl-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindol-4-yl] hydrogen carbonate?
The IUPAC name of [(1S,5S,8aS,8bR)-1-(1-hydroxyethyl)-5-methylsulfanyl-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindol-4-yl] hydrogen carbonate (CID 67691969) is [(1S,5S,8aS,8bR)-1-(1-hydroxyethyl)-5-methylsulfanyl-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindol-4-yl] hydrogen carbonate.
What is the SMILES notation for [(1S,5S,8aS,8bR)-1-(1-hydroxyethyl)-5-methylsulfanyl-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindol-4-yl] hydrogen carbonate?
The canonical SMILES for [(1S,5S,8aS,8bR)-1-(1-hydroxyethyl)-5-methylsulfanyl-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindol-4-yl] hydrogen carbonate is CS[C@H]1CCC[C@H]2C1=C(OC(=O)O)N1C(=O)[C@H](C(C)O)[C@@H]21.
What is the InChIKey of [(1S,5S,8aS,8bR)-1-(1-hydroxyethyl)-5-methylsulfanyl-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindol-4-yl] hydrogen carbonate?
The InChIKey is KKELMLUXCODJET-RWVIBHTCSA-N. The full InChI is InChI=1S/C14H19NO5S/c1-6(16)9-11-7-4-3-5-8(21-2)10(7)13(20-14(18)19)15(11)12(9)17/h6-9,11,16H,3-5H2,1-2H3,(H,18,19)/t6?,7-,8-,9+,11+/m0/s1.
What are the key properties of [(1S,5S,8aS,8bR)-1-(1-hydroxyethyl)-5-methylsulfanyl-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindol-4-yl] hydrogen carbonate?
[(1S,5S,8aS,8bR)-1-(1-hydroxyethyl)-5-methylsulfanyl-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindol-4-yl] hydrogen carbonate has a molecular weight of 313.38 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S,8aS,8bR)-1-(1-hydroxyethyl)-5-methylsulfanyl-2-oxo-5,6,7,8,8a,8b-hexahydro-1H-azeto[1,2-b]isoindol-4-yl] hydrogen carbonate is sourced from PubChem (CID 67691969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).