8-O-tert-butyl 4-O-methyl 1,1-dioxo-1λ6-thia-8-azaspiro[4.5]decane-4,8-dicarboxylate;8-O-tert-butyl 4-O-methyl 1-thia-8-azaspiro[4.5]decane-4,8-dicarboxylate

C30H50N2O10S2 — CID 160556703

IUPAC8-O-tert-butyl 4-O-methyl 1,1-dioxo-1λ6-thia-8-azaspiro[4.5]decane-4,8-dicarboxylate;8-O-tert-butyl 4-O-methyl 1-thia-8-azaspiro[4.5]decane-4,8-dicarboxylate
SMILESCOC(=O)C1CCS(=O)(=O)C12CCN(C(=O)OC(C)(C)C)CC2.COC(=O)C1CCSC12CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C15H25NO6S.C15H25NO4S/c1-14(2,3)22-13(18)16-8-6-15(7-9-16)11(12(17)21-4)5-10-23(15,19)20;1-14(2,3)20-13(18)16-8-6-15(7-9-16)11(5-10-21-15)12(17)19-4/h11H,5-10H2,1-4H3;11H,5-10H2,1-4H3
InChIKeyQYTWKWFZRBLEOY-UHFFFAOYSA-N
MW662.87 g/mol
LogP4.05
Rot. Bonds2

About 8-O-tert-butyl 4-O-methyl 1,1-dioxo-1λ6-thia-8-azaspiro[4.5]decane-4,8-dicarboxylate;8-O-tert-butyl 4-O-methyl 1-thia-8-azaspiro[4.5]decane-4,8-dicarboxylate

8-O-tert-butyl 4-O-methyl 1,1-dioxo-1λ6-thia-8-azaspiro[4.5]decane-4,8-dicarboxylate;8-O-tert-butyl 4-O-methyl 1-thia-8-azaspiro[4.5]decane-4,8-dicarboxylate (PubChem CID 160556703) has the molecular formula C30H50N2O10S2 and a molecular weight of 662.87 g/mol. Its IUPAC name is 8-O-tert-butyl 4-O-methyl 1,1-dioxo-1λ6-thia-8-azaspiro[4.5]decane-4,8-dicarboxylate;8-O-tert-butyl 4-O-methyl 1-thia-8-azaspiro[4.5]decane-4,8-dicarboxylate.

Molecular Properties

Compound Name8-O-tert-butyl 4-O-methyl 1,1-dioxo-1λ6-thia-8-azaspiro[4.5]decane-4,8-dicarboxylate;8-O-tert-butyl 4-O-methyl 1-thia-8-azaspiro[4.5]decane-4,8-dicarboxylate
PubChem CID160556703
Molecular FormulaC30H50N2O10S2
Molecular Weight662.87 g/mol
Exact Mass662.29
IUPAC Name8-O-tert-butyl 4-O-methyl 1,1-dioxo-1λ6-thia-8-azaspiro[4.5]decane-4,8-dicarboxylate;8-O-tert-butyl 4-O-methyl 1-thia-8-azaspiro[4.5]decane-4,8-dicarboxylate
SMILESCOC(=O)C1CCS(=O)(=O)C12CCN(C(=O)OC(C)(C)C)CC2.COC(=O)C1CCSC12CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C15H25NO6S.C15H25NO4S/c1-14(2,3)22-13(18)16-8-6-15(7-9-16)11(12(17)21-4)5-10-23(15,19)20;1-14(2,3)20-13(18)16-8-6-15(7-9-16)11(5-10-21-15)12(17)19-4/h11H,5-10H2,1-4H3;11H,5-10H2,1-4H3
InChIKeyQYTWKWFZRBLEOY-UHFFFAOYSA-N
XLogP4.05
TPSA145.82 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.87
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 8-O-tert-butyl 4-O-methyl 1,1-dioxo-1λ6-thia-8-azaspiro[4.5]decane-4,8-dicarboxylate;8-O-tert-butyl 4-O-methyl 1-thia-8-azaspiro[4.5]decane-4,8-dicarboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 8-O-tert-butyl 4-O-methyl 1,1-dioxo-1λ6-thia-8-azaspiro[4.5]decane-4,8-dicarboxylate;8-O-tert-butyl 4-O-methyl 1-thia-8-azaspiro[4.5]decane-4,8-dicarboxylate?
The IUPAC name of 8-O-tert-butyl 4-O-methyl 1,1-dioxo-1λ6-thia-8-azaspiro[4.5]decane-4,8-dicarboxylate;8-O-tert-butyl 4-O-methyl 1-thia-8-azaspiro[4.5]decane-4,8-dicarboxylate (CID 160556703) is 8-O-tert-butyl 4-O-methyl 1,1-dioxo-1λ6-thia-8-azaspiro[4.5]decane-4,8-dicarboxylate;8-O-tert-butyl 4-O-methyl 1-thia-8-azaspiro[4.5]decane-4,8-dicarboxylate.
What is the SMILES notation for 8-O-tert-butyl 4-O-methyl 1,1-dioxo-1λ6-thia-8-azaspiro[4.5]decane-4,8-dicarboxylate;8-O-tert-butyl 4-O-methyl 1-thia-8-azaspiro[4.5]decane-4,8-dicarboxylate?
The canonical SMILES for 8-O-tert-butyl 4-O-methyl 1,1-dioxo-1λ6-thia-8-azaspiro[4.5]decane-4,8-dicarboxylate;8-O-tert-butyl 4-O-methyl 1-thia-8-azaspiro[4.5]decane-4,8-dicarboxylate is COC(=O)C1CCS(=O)(=O)C12CCN(C(=O)OC(C)(C)C)CC2.COC(=O)C1CCSC12CCN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of 8-O-tert-butyl 4-O-methyl 1,1-dioxo-1λ6-thia-8-azaspiro[4.5]decane-4,8-dicarboxylate;8-O-tert-butyl 4-O-methyl 1-thia-8-azaspiro[4.5]decane-4,8-dicarboxylate?
The InChIKey is QYTWKWFZRBLEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO6S.C15H25NO4S/c1-14(2,3)22-13(18)16-8-6-15(7-9-16)11(12(17)21-4)5-10-23(15,19)20;1-14(2,3)20-13(18)16-8-6-15(7-9-16)11(5-10-21-15)12(17)19-4/h11H,5-10H2,1-4H3;11H,5-10H2,1-4H3.
What are the key properties of 8-O-tert-butyl 4-O-methyl 1,1-dioxo-1λ6-thia-8-azaspiro[4.5]decane-4,8-dicarboxylate;8-O-tert-butyl 4-O-methyl 1-thia-8-azaspiro[4.5]decane-4,8-dicarboxylate?
8-O-tert-butyl 4-O-methyl 1,1-dioxo-1λ6-thia-8-azaspiro[4.5]decane-4,8-dicarboxylate;8-O-tert-butyl 4-O-methyl 1-thia-8-azaspiro[4.5]decane-4,8-dicarboxylate has a molecular weight of 662.87 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-O-tert-butyl 4-O-methyl 1,1-dioxo-1λ6-thia-8-azaspiro[4.5]decane-4,8-dicarboxylate;8-O-tert-butyl 4-O-methyl 1-thia-8-azaspiro[4.5]decane-4,8-dicarboxylate is sourced from PubChem (CID 160556703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).