(4R,5S)-4-(2-amino-1,3-thiazol-4-yl)-7,7-dimethyl-1,8-dioxaspiro[4.5]decan-2-one

C13H18N2O3S — CID 909026

IUPAC(4R,5S)-4-(2-amino-1,3-thiazol-4-yl)-7,7-dimethyl-1,8-dioxaspiro[4.5]decan-2-one
SMILESCC1(C)C[C@]2(CCO1)OC(=O)C[C@@H]2c1csc(N)n1
InChIInChI=1S/C13H18N2O3S/c1-12(2)7-13(3-4-17-12)8(5-10(16)18-13)9-6-19-11(14)15-9/h6,8H,3-5,7H2,1-2H3,(H2,14,15)/t8-,13+/m1/s1
InChIKeyMKAYHQWRMWBALC-OQPBUACISA-N
MW282.36 g/mol
LogP2.08
Rot. Bonds1

About (4R,5S)-4-(2-amino-1,3-thiazol-4-yl)-7,7-dimethyl-1,8-dioxaspiro[4.5]decan-2-one

(4R,5S)-4-(2-amino-1,3-thiazol-4-yl)-7,7-dimethyl-1,8-dioxaspiro[4.5]decan-2-one (PubChem CID 909026) has the molecular formula C13H18N2O3S and a molecular weight of 282.36 g/mol. Its IUPAC name is (4R,5S)-4-(2-amino-1,3-thiazol-4-yl)-7,7-dimethyl-1,8-dioxaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name(4R,5S)-4-(2-amino-1,3-thiazol-4-yl)-7,7-dimethyl-1,8-dioxaspiro[4.5]decan-2-one
PubChem CID909026
Molecular FormulaC13H18N2O3S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC Name(4R,5S)-4-(2-amino-1,3-thiazol-4-yl)-7,7-dimethyl-1,8-dioxaspiro[4.5]decan-2-one
SMILESCC1(C)C[C@]2(CCO1)OC(=O)C[C@@H]2c1csc(N)n1
InChIInChI=1S/C13H18N2O3S/c1-12(2)7-13(3-4-17-12)8(5-10(16)18-13)9-6-19-11(14)15-9/h6,8H,3-5,7H2,1-2H3,(H2,14,15)/t8-,13+/m1/s1
InChIKeyMKAYHQWRMWBALC-OQPBUACISA-N
XLogP2.08
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-(2-amino-1,3-thiazol-4-yl)-7,7-dimethyl-1,8-dioxaspiro[4.5]decan-2-one?
The IUPAC name of (4R,5S)-4-(2-amino-1,3-thiazol-4-yl)-7,7-dimethyl-1,8-dioxaspiro[4.5]decan-2-one (CID 909026) is (4R,5S)-4-(2-amino-1,3-thiazol-4-yl)-7,7-dimethyl-1,8-dioxaspiro[4.5]decan-2-one.
What is the SMILES notation for (4R,5S)-4-(2-amino-1,3-thiazol-4-yl)-7,7-dimethyl-1,8-dioxaspiro[4.5]decan-2-one?
The canonical SMILES for (4R,5S)-4-(2-amino-1,3-thiazol-4-yl)-7,7-dimethyl-1,8-dioxaspiro[4.5]decan-2-one is CC1(C)C[C@]2(CCO1)OC(=O)C[C@@H]2c1csc(N)n1.
What is the InChIKey of (4R,5S)-4-(2-amino-1,3-thiazol-4-yl)-7,7-dimethyl-1,8-dioxaspiro[4.5]decan-2-one?
The InChIKey is MKAYHQWRMWBALC-OQPBUACISA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-12(2)7-13(3-4-17-12)8(5-10(16)18-13)9-6-19-11(14)15-9/h6,8H,3-5,7H2,1-2H3,(H2,14,15)/t8-,13+/m1/s1.
What are the key properties of (4R,5S)-4-(2-amino-1,3-thiazol-4-yl)-7,7-dimethyl-1,8-dioxaspiro[4.5]decan-2-one?
(4R,5S)-4-(2-amino-1,3-thiazol-4-yl)-7,7-dimethyl-1,8-dioxaspiro[4.5]decan-2-one has a molecular weight of 282.36 g/mol, XLogP of 2.08, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-(2-amino-1,3-thiazol-4-yl)-7,7-dimethyl-1,8-dioxaspiro[4.5]decan-2-one is sourced from PubChem (CID 909026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).