8-oxo-3-(3,4,5-trimethoxyphenyl)-8λ4-thiabicyclo[3.2.1]octan-3-ol

C16H22O5S — CID 171956759

IUPAC8-oxo-3-(3,4,5-trimethoxyphenyl)-8λ4-thiabicyclo[3.2.1]octan-3-ol
SMILESCOc1cc(C2(O)CC3CCC(C2)S3=O)cc(OC)c1OC
InChIInChI=1S/C16H22O5S/c1-19-13-6-10(7-14(20-2)15(13)21-3)16(17)8-11-4-5-12(9-16)22(11)18/h6-7,11-12,17H,4-5,8-9H2,1-3H3
InChIKeyCAZZRTPZLZLYCD-UHFFFAOYSA-N
MW326.41 g/mol
LogP1.97
Rot. Bonds4

About 8-oxo-3-(3,4,5-trimethoxyphenyl)-8λ4-thiabicyclo[3.2.1]octan-3-ol

8-oxo-3-(3,4,5-trimethoxyphenyl)-8λ4-thiabicyclo[3.2.1]octan-3-ol (PubChem CID 171956759) has the molecular formula C16H22O5S and a molecular weight of 326.41 g/mol. Its IUPAC name is 8-oxo-3-(3,4,5-trimethoxyphenyl)-8λ4-thiabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name8-oxo-3-(3,4,5-trimethoxyphenyl)-8λ4-thiabicyclo[3.2.1]octan-3-ol
PubChem CID171956759
Molecular FormulaC16H22O5S
Molecular Weight326.41 g/mol
Exact Mass326.12
IUPAC Name8-oxo-3-(3,4,5-trimethoxyphenyl)-8λ4-thiabicyclo[3.2.1]octan-3-ol
SMILESCOc1cc(C2(O)CC3CCC(C2)S3=O)cc(OC)c1OC
InChIInChI=1S/C16H22O5S/c1-19-13-6-10(7-14(20-2)15(13)21-3)16(17)8-11-4-5-12(9-16)22(11)18/h6-7,11-12,17H,4-5,8-9H2,1-3H3
InChIKeyCAZZRTPZLZLYCD-UHFFFAOYSA-N
XLogP1.97
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.41
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-oxo-3-(3,4,5-trimethoxyphenyl)-8λ4-thiabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 8-oxo-3-(3,4,5-trimethoxyphenyl)-8λ4-thiabicyclo[3.2.1]octan-3-ol (CID 171956759) is 8-oxo-3-(3,4,5-trimethoxyphenyl)-8λ4-thiabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 8-oxo-3-(3,4,5-trimethoxyphenyl)-8λ4-thiabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 8-oxo-3-(3,4,5-trimethoxyphenyl)-8λ4-thiabicyclo[3.2.1]octan-3-ol is COc1cc(C2(O)CC3CCC(C2)S3=O)cc(OC)c1OC.
What is the InChIKey of 8-oxo-3-(3,4,5-trimethoxyphenyl)-8λ4-thiabicyclo[3.2.1]octan-3-ol?
The InChIKey is CAZZRTPZLZLYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5S/c1-19-13-6-10(7-14(20-2)15(13)21-3)16(17)8-11-4-5-12(9-16)22(11)18/h6-7,11-12,17H,4-5,8-9H2,1-3H3.
What are the key properties of 8-oxo-3-(3,4,5-trimethoxyphenyl)-8λ4-thiabicyclo[3.2.1]octan-3-ol?
8-oxo-3-(3,4,5-trimethoxyphenyl)-8λ4-thiabicyclo[3.2.1]octan-3-ol has a molecular weight of 326.41 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-oxo-3-(3,4,5-trimethoxyphenyl)-8λ4-thiabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 171956759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).