3-(4-methoxy-2,5-dimethylphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol

C17H24O4S — CID 171954925

IUPAC3-(4-methoxy-2,5-dimethylphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
SMILESCOc1cc(C)c(C2(O)CC3CCCC(C2)S3(=O)=O)cc1C
InChIInChI=1S/C17H24O4S/c1-11-8-16(21-3)12(2)7-15(11)17(18)9-13-5-4-6-14(10-17)22(13,19)20/h7-8,13-14,18H,4-6,9-10H2,1-3H3
InChIKeyDGAZREHNYDYZBJ-UHFFFAOYSA-N
MW324.44 g/mol
LogP2.63
Rot. Bonds2

About 3-(4-methoxy-2,5-dimethylphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol

3-(4-methoxy-2,5-dimethylphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol (PubChem CID 171954925) has the molecular formula C17H24O4S and a molecular weight of 324.44 g/mol. Its IUPAC name is 3-(4-methoxy-2,5-dimethylphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name3-(4-methoxy-2,5-dimethylphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
PubChem CID171954925
Molecular FormulaC17H24O4S
Molecular Weight324.44 g/mol
Exact Mass324.14
IUPAC Name3-(4-methoxy-2,5-dimethylphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
SMILESCOc1cc(C)c(C2(O)CC3CCCC(C2)S3(=O)=O)cc1C
InChIInChI=1S/C17H24O4S/c1-11-8-16(21-3)12(2)7-15(11)17(18)9-13-5-4-6-14(10-17)22(13,19)20/h7-8,13-14,18H,4-6,9-10H2,1-3H3
InChIKeyDGAZREHNYDYZBJ-UHFFFAOYSA-N
XLogP2.63
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.44
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(4-methoxy-2,5-dimethylphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol with MolForge

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Related Compounds

3-(4-methoxy-2,5-dimethylphenyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
CID 171954916
3-(4-methoxy-2,5-dimethylphenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol
CID 171954908
1-(4-methoxy-2,5-dimethylphenyl)-3-propan-2-ylcyclobutan-1-ol
CID 103564078
3-(3-methoxy-2-pyridinyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
CID 171957711
3-(3-methoxy-5-methylphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
CID 171961231
3-(3-fluoro-2-methoxyphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
CID 171961552
3-(3-hydroxy-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-4-methoxybenzonitrile
CID 171953971
3-[4-methoxy-3-(trifluoromethyl)phenyl]-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
CID 171957019
3-(3-methoxyphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
CID 171958423
3-(4-fluoro-3,5-dimethylphenyl)-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
CID 171962349
3-(2-ethoxyphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol
CID 171961329
3-[2-methyl-5-(trifluoromethyl)phenyl]-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-ol
CID 171963963

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-2,5-dimethylphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 3-(4-methoxy-2,5-dimethylphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol (CID 171954925) is 3-(4-methoxy-2,5-dimethylphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 3-(4-methoxy-2,5-dimethylphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 3-(4-methoxy-2,5-dimethylphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol is COc1cc(C)c(C2(O)CC3CCCC(C2)S3(=O)=O)cc1C.
What is the InChIKey of 3-(4-methoxy-2,5-dimethylphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol?
The InChIKey is DGAZREHNYDYZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4S/c1-11-8-16(21-3)12(2)7-15(11)17(18)9-13-5-4-6-14(10-17)22(13,19)20/h7-8,13-14,18H,4-6,9-10H2,1-3H3.
What are the key properties of 3-(4-methoxy-2,5-dimethylphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol?
3-(4-methoxy-2,5-dimethylphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol has a molecular weight of 324.44 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-2,5-dimethylphenyl)-9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171954925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).