ethyl (3R,6S,7S,8S,9R,9aS)-7,8,9-trihydroxy-6-(4-methylphenyl)sulfonyloxy-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylate

C18H23NO9S2 — CID 10647695

IUPACethyl (3R,6S,7S,8S,9R,9aS)-7,8,9-trihydroxy-6-(4-methylphenyl)sulfonyloxy-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CS[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@H](OS(=O)(=O)c3ccc(C)cc3)C(=O)N12
InChIInChI=1S/C18H23NO9S2/c1-3-27-18(24)11-8-29-17-14(22)12(20)13(21)15(16(23)19(11)17)28-30(25,26)10-6-4-9(2)5-7-10/h4-7,11-15,17,20-22H,3,8H2,1-2H3/t11-,12-,13-,14+,15-,17-/m0/s1
InChIKeyUAOQGQAXNINHLR-KNJYOJCESA-N
MW461.51 g/mol
LogP-1.00
Rot. Bonds5

About ethyl (3R,6S,7S,8S,9R,9aS)-7,8,9-trihydroxy-6-(4-methylphenyl)sulfonyloxy-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylate

ethyl (3R,6S,7S,8S,9R,9aS)-7,8,9-trihydroxy-6-(4-methylphenyl)sulfonyloxy-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylate (PubChem CID 10647695) has the molecular formula C18H23NO9S2 and a molecular weight of 461.51 g/mol. Its IUPAC name is ethyl (3R,6S,7S,8S,9R,9aS)-7,8,9-trihydroxy-6-(4-methylphenyl)sulfonyloxy-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,6S,7S,8S,9R,9aS)-7,8,9-trihydroxy-6-(4-methylphenyl)sulfonyloxy-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylate
PubChem CID10647695
Molecular FormulaC18H23NO9S2
Molecular Weight461.51 g/mol
Exact Mass461.08
IUPAC Nameethyl (3R,6S,7S,8S,9R,9aS)-7,8,9-trihydroxy-6-(4-methylphenyl)sulfonyloxy-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CS[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@H](OS(=O)(=O)c3ccc(C)cc3)C(=O)N12
InChIInChI=1S/C18H23NO9S2/c1-3-27-18(24)11-8-29-17-14(22)12(20)13(21)15(16(23)19(11)17)28-30(25,26)10-6-4-9(2)5-7-10/h4-7,11-15,17,20-22H,3,8H2,1-2H3/t11-,12-,13-,14+,15-,17-/m0/s1
InChIKeyUAOQGQAXNINHLR-KNJYOJCESA-N
XLogP-1.00
TPSA150.67 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 5-1.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze ethyl (3R,6S,7S,8S,9R,9aS)-7,8,9-trihydroxy-6-(4-methylphenyl)sulfonyloxy-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R,6S,7S,8S,9R,9aS)-7,8,9-trihydroxy-6-(4-methylphenyl)sulfonyloxy-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylate?
The IUPAC name of ethyl (3R,6S,7S,8S,9R,9aS)-7,8,9-trihydroxy-6-(4-methylphenyl)sulfonyloxy-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylate (CID 10647695) is ethyl (3R,6S,7S,8S,9R,9aS)-7,8,9-trihydroxy-6-(4-methylphenyl)sulfonyloxy-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylate.
What is the SMILES notation for ethyl (3R,6S,7S,8S,9R,9aS)-7,8,9-trihydroxy-6-(4-methylphenyl)sulfonyloxy-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylate?
The canonical SMILES for ethyl (3R,6S,7S,8S,9R,9aS)-7,8,9-trihydroxy-6-(4-methylphenyl)sulfonyloxy-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylate is CCOC(=O)[C@@H]1CS[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@H](OS(=O)(=O)c3ccc(C)cc3)C(=O)N12.
What is the InChIKey of ethyl (3R,6S,7S,8S,9R,9aS)-7,8,9-trihydroxy-6-(4-methylphenyl)sulfonyloxy-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylate?
The InChIKey is UAOQGQAXNINHLR-KNJYOJCESA-N. The full InChI is InChI=1S/C18H23NO9S2/c1-3-27-18(24)11-8-29-17-14(22)12(20)13(21)15(16(23)19(11)17)28-30(25,26)10-6-4-9(2)5-7-10/h4-7,11-15,17,20-22H,3,8H2,1-2H3/t11-,12-,13-,14+,15-,17-/m0/s1.
What are the key properties of ethyl (3R,6S,7S,8S,9R,9aS)-7,8,9-trihydroxy-6-(4-methylphenyl)sulfonyloxy-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylate?
ethyl (3R,6S,7S,8S,9R,9aS)-7,8,9-trihydroxy-6-(4-methylphenyl)sulfonyloxy-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylate has a molecular weight of 461.51 g/mol, XLogP of -1.00, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,6S,7S,8S,9R,9aS)-7,8,9-trihydroxy-6-(4-methylphenyl)sulfonyloxy-5-oxo-3,6,7,8,9,9a-hexahydro-2H-[1,3]thiazolo[3,2-a]azepine-3-carboxylate is sourced from PubChem (CID 10647695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).