[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methylsulfonylphenyl)methanone

C17H23NO5S — CID 97120046

IUPAC[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methylsulfonylphenyl)methanone
SMILESCS(=O)(=O)c1ccc(C(=O)N2CCC3(CC2)OCCC[C@@H]3O)cc1
InChIInChI=1S/C17H23NO5S/c1-24(21,22)14-6-4-13(5-7-14)16(20)18-10-8-17(9-11-18)15(19)3-2-12-23-17/h4-7,15,19H,2-3,8-12H2,1H3/t15-/m0/s1
InChIKeyKJGPZKUCIOPTHK-HNNXBMFYSA-N
MW353.44 g/mol
LogP1.24
Rot. Bonds2

About [(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methylsulfonylphenyl)methanone

[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methylsulfonylphenyl)methanone (PubChem CID 97120046) has the molecular formula C17H23NO5S and a molecular weight of 353.44 g/mol. Its IUPAC name is [(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methylsulfonylphenyl)methanone.

Molecular Properties

Compound Name[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methylsulfonylphenyl)methanone
PubChem CID97120046
Molecular FormulaC17H23NO5S
Molecular Weight353.44 g/mol
Exact Mass353.13
IUPAC Name[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methylsulfonylphenyl)methanone
SMILESCS(=O)(=O)c1ccc(C(=O)N2CCC3(CC2)OCCC[C@@H]3O)cc1
InChIInChI=1S/C17H23NO5S/c1-24(21,22)14-6-4-13(5-7-14)16(20)18-10-8-17(9-11-18)15(19)3-2-12-23-17/h4-7,15,19H,2-3,8-12H2,1H3/t15-/m0/s1
InChIKeyKJGPZKUCIOPTHK-HNNXBMFYSA-N
XLogP1.24
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methoxyphenyl)methanone
CID 124965720
(5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 110159754
(2,6-dimethyl-4-pyridinyl)-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 99930019
[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 125021815
[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methoxypyrimidin-5-yl)methanone
CID 126433395
[4-(3-fluoro-2-pyridinyl)phenyl]-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 126425713
[3-(4,6-dimethylpyrimidin-2-yl)phenyl]-[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 125175152
[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(2-methoxyphenyl)methanone
CID 125000712
[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methoxy-3-prop-2-enylphenyl)methanone
CID 97142112
[(5R)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methoxy-3-prop-2-enylphenyl)methanone
CID 97142111
(4-ethylphenyl)-[(5S,6S)-6-hydroxy-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 110159527
[(5S,6S)-6-hydroxy-1-oxa-8-azaspiro[4.5]decan-8-yl]-(4-methoxyphenyl)methanone
CID 110156366

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methylsulfonylphenyl)methanone?
The IUPAC name of [(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methylsulfonylphenyl)methanone (CID 97120046) is [(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methylsulfonylphenyl)methanone.
What is the SMILES notation for [(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methylsulfonylphenyl)methanone?
The canonical SMILES for [(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methylsulfonylphenyl)methanone is CS(=O)(=O)c1ccc(C(=O)N2CCC3(CC2)OCCC[C@@H]3O)cc1.
What is the InChIKey of [(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methylsulfonylphenyl)methanone?
The InChIKey is KJGPZKUCIOPTHK-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H23NO5S/c1-24(21,22)14-6-4-13(5-7-14)16(20)18-10-8-17(9-11-18)15(19)3-2-12-23-17/h4-7,15,19H,2-3,8-12H2,1H3/t15-/m0/s1.
What are the key properties of [(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methylsulfonylphenyl)methanone?
[(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methylsulfonylphenyl)methanone has a molecular weight of 353.44 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-methylsulfonylphenyl)methanone is sourced from PubChem (CID 97120046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).