7,7-dimethyl-4-(2-methyl-1,3-thiazol-4-yl)-1,8-dioxaspiro[4.5]decan-2-one

C14H19NO3S — CID 580746

IUPAC7,7-dimethyl-4-(2-methyl-1,3-thiazol-4-yl)-1,8-dioxaspiro[4.5]decan-2-one
SMILESCc1nc(C2CC(=O)OC23CCOC(C)(C)C3)cs1
InChIInChI=1S/C14H19NO3S/c1-9-15-11(7-19-9)10-6-12(16)18-14(10)4-5-17-13(2,3)8-14/h7,10H,4-6,8H2,1-3H3
InChIKeyWQZMMLXBVPHJNI-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.81
Rot. Bonds1

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

7,7-dimethyl-4-(2-methyl-1,3-thiazol-4-yl)-1,8-dioxaspiro[4.5]decan-2-one (PubChem CID 580746) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 7,7-dimethyl-4-(2-methyl-1,3-thiazol-4-yl)-1,8-dioxaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name7,7-dimethyl-4-(2-methyl-1,3-thiazol-4-yl)-1,8-dioxaspiro[4.5]decan-2-one
PubChem CID580746
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name7,7-dimethyl-4-(2-methyl-1,3-thiazol-4-yl)-1,8-dioxaspiro[4.5]decan-2-one
SMILESCc1nc(C2CC(=O)OC23CCOC(C)(C)C3)cs1
InChIInChI=1S/C14H19NO3S/c1-9-15-11(7-19-9)10-6-12(16)18-14(10)4-5-17-13(2,3)8-14/h7,10H,4-6,8H2,1-3H3
InChIKeyWQZMMLXBVPHJNI-UHFFFAOYSA-N
XLogP2.81
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 7,7-dimethyl-4-(2-methyl-1,3-thiazol-4-yl)-1,8-dioxaspiro[4.5]decan-2-one with MolForge

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Related Compounds

4-(2-Methyl-1,3-thiazol-4-yl)-1-oxaspiro[4.5]decan-2-one
CID 2836320
tert-butyl 2-methyl-2-[4-[(3R)-oxan-3-yl]-1,3-thiazol-2-yl]propanoate
CID 124841368
4-[2-(3-Oxo-2-oxaspiro[4.5]dec-4-yl)-1,3-thiazol-4-yl]-1-oxaspiro[4.5]decan-2-one
CID 24153878
4-(2-Aminothiazol-4-yl)-7,7-dimethyl-1,8-dioxaspiro[4.5]decan-2-one
CID 581120
Ethyl 4-(2-methyl-1,3-thiazol-4-yl)cyclohexane-1-carboxylate
CID 57516987
3-[(2-Propan-2-yl-1,3-thiazol-4-yl)methyl]oxolan-2-one
CID 117887821
(1R,2R)-methyl 2-(2-(tetrahydro-2H-pyran-4-yl)thiazol-4-yl)cyclohexanecarboxylate
CID 118009336
Methyl 2-[2-(oxan-4-yl)-1,3-thiazol-4-yl]cyclohexane-1-carboxylate
CID 118009338
(4R,5S)-7,7-dimethyl-4-(2-methyl-1,3-thiazol-4-yl)-1,8-dioxaspiro[4.5]decan-2-one
CID 677786
(4S,5S)-7,7-dimethyl-4-(2-methyl-1,3-thiazol-4-yl)-1,8-dioxaspiro[4.5]decan-2-one
CID 677787
(4R,5R)-7,7-dimethyl-4-(2-methyl-1,3-thiazol-4-yl)-1,8-dioxaspiro[4.5]decan-2-one
CID 677788
(4S,5R)-7,7-dimethyl-4-(2-methyl-1,3-thiazol-4-yl)-1,8-dioxaspiro[4.5]decan-2-one
CID 677789

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-4-(2-methyl-1,3-thiazol-4-yl)-1,8-dioxaspiro[4.5]decan-2-one?
The IUPAC name of 7,7-dimethyl-4-(2-methyl-1,3-thiazol-4-yl)-1,8-dioxaspiro[4.5]decan-2-one (CID 580746) is 7,7-dimethyl-4-(2-methyl-1,3-thiazol-4-yl)-1,8-dioxaspiro[4.5]decan-2-one.
What is the SMILES notation for 7,7-dimethyl-4-(2-methyl-1,3-thiazol-4-yl)-1,8-dioxaspiro[4.5]decan-2-one?
The canonical SMILES for 7,7-dimethyl-4-(2-methyl-1,3-thiazol-4-yl)-1,8-dioxaspiro[4.5]decan-2-one is Cc1nc(C2CC(=O)OC23CCOC(C)(C)C3)cs1.
What is the InChIKey of 7,7-dimethyl-4-(2-methyl-1,3-thiazol-4-yl)-1,8-dioxaspiro[4.5]decan-2-one?
The InChIKey is WQZMMLXBVPHJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-9-15-11(7-19-9)10-6-12(16)18-14(10)4-5-17-13(2,3)8-14/h7,10H,4-6,8H2,1-3H3.
What are the key properties of 7,7-dimethyl-4-(2-methyl-1,3-thiazol-4-yl)-1,8-dioxaspiro[4.5]decan-2-one?
7,7-dimethyl-4-(2-methyl-1,3-thiazol-4-yl)-1,8-dioxaspiro[4.5]decan-2-one has a molecular weight of 281.38 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-4-(2-methyl-1,3-thiazol-4-yl)-1,8-dioxaspiro[4.5]decan-2-one is sourced from PubChem (CID 580746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).