lithium;5-[(6S,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-d][1,3]oxazol-6-yl]pentanoic acid;(2,2,5-trimethyl-1,3-dioxan-5-yl)methyl 5-[(6S,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-d][1,3]oxazol-6-yl]pentanoate;hydroxide

C28H45LiN2O11S2 — CID 159599770

About lithium;5-[(6S,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-d][1,3]oxazol-6-yl]pentanoic acid;(2,2,5-trimethyl-1,3-dioxan-5-yl)methyl 5-[(6S,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-d][1,3]oxazol-6-yl]pentanoate;hydroxide

lithium;5-[(6S,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-d][1,3]oxazol-6-yl]pentanoic acid;(2,2,5-trimethyl-1,3-dioxan-5-yl)methyl 5-[(6S,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-d][1,3]oxazol-6-yl]pentanoate;hydroxide (PubChem CID 159599770) has the molecular formula C28H45LiN2O11S2 and a molecular weight of 656.75 g/mol. Its IUPAC name is lithium;5-[(6S,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-d][1,3]oxazol-6-yl]pentanoic acid;(2,2,5-trimethyl-1,3-dioxan-5-yl)methyl 5-[(6S,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-d][1,3]oxazol-6-yl]pentanoate;hydroxide.

Molecular Properties

• Compound Name: lithium;5-[(6S,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-d][1,3]oxazol-6-yl]pentanoic acid;(2,2,5-trimethyl-1,3-dioxan-5-yl)methyl 5-[(6S,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-d][1,3]oxazol-6-yl]pentanoate;hydroxide
• PubChem CID: 159599770
• Molecular Formula: C28H45LiN2O11S2
• Molecular Weight: 656.75 g/mol
• Exact Mass: 656.26
• IUPAC Name: lithium;5-[(6S,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-d][1,3]oxazol-6-yl]pentanoic acid;(2,2,5-trimethyl-1,3-dioxan-5-yl)methyl 5-[(6S,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-d][1,3]oxazol-6-yl]pentanoate;hydroxide
• SMILES: CC1(COC(=O)CCCC[C@@H]2SCC3NC(=O)O[C@@H]32)COC(C)(C)OC1.O=C(O)CCCC[C@@H]1SCC2NC(=O)O[C@@H]21.[Li+].[OH-]
• InChI: InChI=1S/C18H29NO6S.C10H15NO4S.Li.H2O/c1-17(2)23-10-18(3,11-24-17)9-22-14(20)7-5-4-6-13-15-12(8-26-13)19-16(21)25-15;12-8(13)4-2-1-3-7-9-6(5-16-7)11-10(14)15-9;;/h12-13,15H,4-11H2,1-3H3,(H,19,21);6-7,9H,1-5H2,(H,11,14)(H,12,13);;1H2/q;;+1;/p-1/t12?,13-,15-;6?,7-,9-;;/m00../s1
• InChIKey: MLIAJHUIZXIREE-GQMOQUFDSA-M
• XLogP: 0.52
• TPSA: 188.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.75
LogP ≤ 5	0.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium;5-[(6S,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-d][1,3]oxazol-6-yl]pentanoic acid;(2,2,5-trimethyl-1,3-dioxan-5-yl)methyl 5-[(6S,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-d][1,3]oxazol-6-yl]pentanoate;hydroxide?

The IUPAC name of lithium;5-[(6S,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-d][1,3]oxazol-6-yl]pentanoic acid;(2,2,5-trimethyl-1,3-dioxan-5-yl)methyl 5-[(6S,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-d][1,3]oxazol-6-yl]pentanoate;hydroxide (CID 159599770) is lithium;5-[(6S,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-d][1,3]oxazol-6-yl]pentanoic acid;(2,2,5-trimethyl-1,3-dioxan-5-yl)methyl 5-[(6S,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-d][1,3]oxazol-6-yl]pentanoate;hydroxide.

What is the SMILES notation for lithium;5-[(6S,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-d][1,3]oxazol-6-yl]pentanoic acid;(2,2,5-trimethyl-1,3-dioxan-5-yl)methyl 5-[(6S,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-d][1,3]oxazol-6-yl]pentanoate;hydroxide?

The canonical SMILES for lithium;5-[(6S,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-d][1,3]oxazol-6-yl]pentanoic acid;(2,2,5-trimethyl-1,3-dioxan-5-yl)methyl 5-[(6S,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-d][1,3]oxazol-6-yl]pentanoate;hydroxide is CC1(COC(=O)CCCC[C@@H]2SCC3NC(=O)O[C@@H]32)COC(C)(C)OC1.O=C(O)CCCC[C@@H]1SCC2NC(=O)O[C@@H]21.[Li+].[OH-].

What is the InChIKey of lithium;5-[(6S,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-d][1,3]oxazol-6-yl]pentanoic acid;(2,2,5-trimethyl-1,3-dioxan-5-yl)methyl 5-[(6S,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-d][1,3]oxazol-6-yl]pentanoate;hydroxide?

The InChIKey is MLIAJHUIZXIREE-GQMOQUFDSA-M. The full InChI is InChI=1S/C18H29NO6S.C10H15NO4S.Li.H2O/c1-17(2)23-10-18(3,11-24-17)9-22-14(20)7-5-4-6-13-15-12(8-26-13)19-16(21)25-15;12-8(13)4-2-1-3-7-9-6(5-16-7)11-10(14)15-9;;/h12-13,15H,4-11H2,1-3H3,(H,19,21);6-7,9H,1-5H2,(H,11,14)(H,12,13);;1H2/q;;+1;/p-1/t12?,13-,15-;6?,7-,9-;;/m00../s1.

What are the key properties of lithium;5-[(6S,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-d][1,3]oxazol-6-yl]pentanoic acid;(2,2,5-trimethyl-1,3-dioxan-5-yl)methyl 5-[(6S,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-d][1,3]oxazol-6-yl]pentanoate;hydroxide?

lithium;5-[(6S,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-d][1,3]oxazol-6-yl]pentanoic acid;(2,2,5-trimethyl-1,3-dioxan-5-yl)methyl 5-[(6S,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-d][1,3]oxazol-6-yl]pentanoate;hydroxide has a molecular weight of 656.75 g/mol, XLogP of 0.52, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;5-[(6S,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-d][1,3]oxazol-6-yl]pentanoic acid;(2,2,5-trimethyl-1,3-dioxan-5-yl)methyl 5-[(6S,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-thieno[3,4-d][1,3]oxazol-6-yl]pentanoate;hydroxide is sourced from PubChem (CID 159599770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).