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

C14H19NO3S — CID 677786

IUPAC(4R,5S)-7,7-dimethyl-4-(2-methyl-1,3-thiazol-4-yl)-1,8-dioxaspiro[4.5]decan-2-one
SMILESCc1nc([C@H]2CC(=O)O[C@]23CCOC(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/t10-,14+/m1/s1
InChIKeyWQZMMLXBVPHJNI-YGRLFVJLSA-N
MW281.38 g/mol
LogP2.81
Rot. Bonds1

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

(4R,5S)-7,7-dimethyl-4-(2-methyl-1,3-thiazol-4-yl)-1,8-dioxaspiro[4.5]decan-2-one (PubChem CID 677786) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is (4R,5S)-7,7-dimethyl-4-(2-methyl-1,3-thiazol-4-yl)-1,8-dioxaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name(4R,5S)-7,7-dimethyl-4-(2-methyl-1,3-thiazol-4-yl)-1,8-dioxaspiro[4.5]decan-2-one
PubChem CID677786
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name(4R,5S)-7,7-dimethyl-4-(2-methyl-1,3-thiazol-4-yl)-1,8-dioxaspiro[4.5]decan-2-one
SMILESCc1nc([C@H]2CC(=O)O[C@]23CCOC(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/t10-,14+/m1/s1
InChIKeyWQZMMLXBVPHJNI-YGRLFVJLSA-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

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Related Compounds

7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-4-carboxamide
CID 537023
7,7-dimethyl-2-oxo-N-(2-phenylethyl)-1,8-dioxaspiro[4.5]decane-4-carboxamide
CID 3239408
2-(2-methyl-1,3-thiazol-4-yl)-2,4-dihydro-1H-furo[3,4-b]pyrazin-3-one
CID 82376841
4-dicyclopropylphosphoryl-2-methyl-1,3-thiazole
CID 167252984
(4R,5S)-4-[4-(2-fluoro-3-pyridinyl)-4-hydroxypiperidine-1-carbonyl]-7,7-dimethyl-1,8-dioxaspiro[4.5]decan-2-one
CID 95801000
2-(2-methyl-1,3-thiazol-4-yl)-2,4-dihydro-1H-thieno[3,4-b]pyrazin-3-one
CID 82376389
(3S)-3-(2-methyl-1,3-thiazol-4-yl)morpholine
CID 96626970
3-methyl-4-(2-methyl-1,3-thiazol-4-yl)pyrrolidin-2-one
CID 131059716
2-methyl-4-(1-methylcyclopropyl)-1,3-thiazole
CID 90291718
ethyl (3R,4S,5R)-4-cyano-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-3-carboxylate
CID 98133970
ethyl (3R,4R,5S)-4-cyano-7,7-dimethyl-2-oxo-1,8-dioxaspiro[4.5]decane-3-carboxylate
CID 7335029
4-[5-(bromomethyl)oxolan-2-yl]-2-methyl-1,3-thiazole
CID 130583401

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-7,7-dimethyl-4-(2-methyl-1,3-thiazol-4-yl)-1,8-dioxaspiro[4.5]decan-2-one?
The IUPAC name of (4R,5S)-7,7-dimethyl-4-(2-methyl-1,3-thiazol-4-yl)-1,8-dioxaspiro[4.5]decan-2-one (CID 677786) is (4R,5S)-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 (4R,5S)-7,7-dimethyl-4-(2-methyl-1,3-thiazol-4-yl)-1,8-dioxaspiro[4.5]decan-2-one?
The canonical SMILES for (4R,5S)-7,7-dimethyl-4-(2-methyl-1,3-thiazol-4-yl)-1,8-dioxaspiro[4.5]decan-2-one is Cc1nc([C@H]2CC(=O)O[C@]23CCOC(C)(C)C3)cs1.
What is the InChIKey of (4R,5S)-7,7-dimethyl-4-(2-methyl-1,3-thiazol-4-yl)-1,8-dioxaspiro[4.5]decan-2-one?
The InChIKey is WQZMMLXBVPHJNI-YGRLFVJLSA-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/t10-,14+/m1/s1.
What are the key properties of (4R,5S)-7,7-dimethyl-4-(2-methyl-1,3-thiazol-4-yl)-1,8-dioxaspiro[4.5]decan-2-one?
(4R,5S)-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 (4R,5S)-7,7-dimethyl-4-(2-methyl-1,3-thiazol-4-yl)-1,8-dioxaspiro[4.5]decan-2-one is sourced from PubChem (CID 677786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).