ethyl (5S,8R)-6,7,8-triacetyloxy-9-(acetyloxymethyl)-1,10-dioxa-4-thia-2-azaspiro[4.5]dec-2-ene-3-carboxylate

C18H23NO12S — CID 135031348

About ethyl (5S,8R)-6,7,8-triacetyloxy-9-(acetyloxymethyl)-1,10-dioxa-4-thia-2-azaspiro[4.5]dec-2-ene-3-carboxylate

ethyl (5S,8R)-6,7,8-triacetyloxy-9-(acetyloxymethyl)-1,10-dioxa-4-thia-2-azaspiro[4.5]dec-2-ene-3-carboxylate (PubChem CID 135031348) has the molecular formula C18H23NO12S and a molecular weight of 477.44 g/mol. Its IUPAC name is ethyl (5S,8R)-6,7,8-triacetyloxy-9-(acetyloxymethyl)-1,10-dioxa-4-thia-2-azaspiro[4.5]dec-2-ene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S,8R)-6,7,8-triacetyloxy-9-(acetyloxymethyl)-1,10-dioxa-4-thia-2-azaspiro[4.5]dec-2-ene-3-carboxylate
• PubChem CID: 135031348
• Molecular Formula: C18H23NO12S
• Molecular Weight: 477.44 g/mol
• Exact Mass: 477.09
• IUPAC Name: ethyl (5S,8R)-6,7,8-triacetyloxy-9-(acetyloxymethyl)-1,10-dioxa-4-thia-2-azaspiro[4.5]dec-2-ene-3-carboxylate
• SMILES: CCOC(=O)C1=NO[C@]2(OC(COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)C2OC(C)=O)S1
• InChI: InChI=1S/C18H23NO12S/c1-6-25-17(24)16-19-31-18(32-16)15(29-11(5)23)14(28-10(4)22)13(27-9(3)21)12(30-18)7-26-8(2)20/h12-15H,6-7H2,1-5H3/t12?,13-,14?,15?,18+/m1/s1
• InChIKey: HYIZBKFPFPKHFF-HABKUVDVSA-N
• XLogP: 0.04
• TPSA: 162.32 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.44
LogP ≤ 5	0.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (5S,8R)-6,7,8-triacetyloxy-9-(acetyloxymethyl)-1,10-dioxa-4-thia-2-azaspiro[4.5]dec-2-ene-3-carboxylate?

The IUPAC name of ethyl (5S,8R)-6,7,8-triacetyloxy-9-(acetyloxymethyl)-1,10-dioxa-4-thia-2-azaspiro[4.5]dec-2-ene-3-carboxylate (CID 135031348) is ethyl (5S,8R)-6,7,8-triacetyloxy-9-(acetyloxymethyl)-1,10-dioxa-4-thia-2-azaspiro[4.5]dec-2-ene-3-carboxylate.

What is the SMILES notation for ethyl (5S,8R)-6,7,8-triacetyloxy-9-(acetyloxymethyl)-1,10-dioxa-4-thia-2-azaspiro[4.5]dec-2-ene-3-carboxylate?

The canonical SMILES for ethyl (5S,8R)-6,7,8-triacetyloxy-9-(acetyloxymethyl)-1,10-dioxa-4-thia-2-azaspiro[4.5]dec-2-ene-3-carboxylate is CCOC(=O)C1=NO[C@]2(OC(COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)C2OC(C)=O)S1.

What is the InChIKey of ethyl (5S,8R)-6,7,8-triacetyloxy-9-(acetyloxymethyl)-1,10-dioxa-4-thia-2-azaspiro[4.5]dec-2-ene-3-carboxylate?

The InChIKey is HYIZBKFPFPKHFF-HABKUVDVSA-N. The full InChI is InChI=1S/C18H23NO12S/c1-6-25-17(24)16-19-31-18(32-16)15(29-11(5)23)14(28-10(4)22)13(27-9(3)21)12(30-18)7-26-8(2)20/h12-15H,6-7H2,1-5H3/t12?,13-,14?,15?,18+/m1/s1.

What are the key properties of ethyl (5S,8R)-6,7,8-triacetyloxy-9-(acetyloxymethyl)-1,10-dioxa-4-thia-2-azaspiro[4.5]dec-2-ene-3-carboxylate?

ethyl (5S,8R)-6,7,8-triacetyloxy-9-(acetyloxymethyl)-1,10-dioxa-4-thia-2-azaspiro[4.5]dec-2-ene-3-carboxylate has a molecular weight of 477.44 g/mol, XLogP of 0.04, 7 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S,8R)-6,7,8-triacetyloxy-9-(acetyloxymethyl)-1,10-dioxa-4-thia-2-azaspiro[4.5]dec-2-ene-3-carboxylate is sourced from PubChem (CID 135031348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).