methyl 8-(1,3-thiazol-4-yl)-1,4-dioxaspiro[4.5]decane-8-carboxylate

C13H17NO4S — CID 59030563

IUPACmethyl 8-(1,3-thiazol-4-yl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
SMILESCOC(=O)C1(c2cscn2)CCC2(CC1)OCCO2
InChIInChI=1S/C13H17NO4S/c1-16-11(15)12(10-8-19-9-14-10)2-4-13(5-3-12)17-6-7-18-13/h8-9H,2-7H2,1H3
InChIKeyJTJMOAPYBFXHTG-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.87
Rot. Bonds2

About methyl 8-(1,3-thiazol-4-yl)-1,4-dioxaspiro[4.5]decane-8-carboxylate

methyl 8-(1,3-thiazol-4-yl)-1,4-dioxaspiro[4.5]decane-8-carboxylate (PubChem CID 59030563) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is methyl 8-(1,3-thiazol-4-yl)-1,4-dioxaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Namemethyl 8-(1,3-thiazol-4-yl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
PubChem CID59030563
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Namemethyl 8-(1,3-thiazol-4-yl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
SMILESCOC(=O)C1(c2cscn2)CCC2(CC1)OCCO2
InChIInChI=1S/C13H17NO4S/c1-16-11(15)12(10-8-19-9-14-10)2-4-13(5-3-12)17-6-7-18-13/h8-9H,2-7H2,1H3
InChIKeyJTJMOAPYBFXHTG-UHFFFAOYSA-N
XLogP1.87
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 8-(1,3-thiazol-4-yl)-1,4-dioxaspiro[4.5]decane-8-carboxylate?
The IUPAC name of methyl 8-(1,3-thiazol-4-yl)-1,4-dioxaspiro[4.5]decane-8-carboxylate (CID 59030563) is methyl 8-(1,3-thiazol-4-yl)-1,4-dioxaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for methyl 8-(1,3-thiazol-4-yl)-1,4-dioxaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for methyl 8-(1,3-thiazol-4-yl)-1,4-dioxaspiro[4.5]decane-8-carboxylate is COC(=O)C1(c2cscn2)CCC2(CC1)OCCO2.
What is the InChIKey of methyl 8-(1,3-thiazol-4-yl)-1,4-dioxaspiro[4.5]decane-8-carboxylate?
The InChIKey is JTJMOAPYBFXHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-16-11(15)12(10-8-19-9-14-10)2-4-13(5-3-12)17-6-7-18-13/h8-9H,2-7H2,1H3.
What are the key properties of methyl 8-(1,3-thiazol-4-yl)-1,4-dioxaspiro[4.5]decane-8-carboxylate?
methyl 8-(1,3-thiazol-4-yl)-1,4-dioxaspiro[4.5]decane-8-carboxylate has a molecular weight of 283.35 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-(1,3-thiazol-4-yl)-1,4-dioxaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 59030563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).