[(1S,5S,6R,7R)-3-(2,5-dimethoxyphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol

C17H23NO6S — CID 155505353

IUPAC[(1S,5S,6R,7R)-3-(2,5-dimethoxyphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol
SMILESCOc1ccc(OC)c(S(=O)(=O)N2C[C@@H]3[C@H](CO)[C@H]4CC[C@]3(C2)O4)c1
InChIInChI=1S/C17H23NO6S/c1-22-11-3-4-15(23-2)16(7-11)25(20,21)18-8-13-12(9-19)14-5-6-17(13,10-18)24-14/h3-4,7,12-14,19H,5-6,8-10H2,1-2H3/t12-,13+,14+,17+/m0/s1
InChIKeyXHXUPKIMXUCNFU-ZOMKSWQUSA-N
MW369.44 g/mol
LogP0.86
Rot. Bonds5

About [(1S,5S,6R,7R)-3-(2,5-dimethoxyphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol

[(1S,5S,6R,7R)-3-(2,5-dimethoxyphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol (PubChem CID 155505353) has the molecular formula C17H23NO6S and a molecular weight of 369.44 g/mol. Its IUPAC name is [(1S,5S,6R,7R)-3-(2,5-dimethoxyphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol.

Molecular Properties

Compound Name[(1S,5S,6R,7R)-3-(2,5-dimethoxyphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol
PubChem CID155505353
Molecular FormulaC17H23NO6S
Molecular Weight369.44 g/mol
Exact Mass369.12
IUPAC Name[(1S,5S,6R,7R)-3-(2,5-dimethoxyphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol
SMILESCOc1ccc(OC)c(S(=O)(=O)N2C[C@@H]3[C@H](CO)[C@H]4CC[C@]3(C2)O4)c1
InChIInChI=1S/C17H23NO6S/c1-22-11-3-4-15(23-2)16(7-11)25(20,21)18-8-13-12(9-19)14-5-6-17(13,10-18)24-14/h3-4,7,12-14,19H,5-6,8-10H2,1-2H3/t12-,13+,14+,17+/m0/s1
InChIKeyXHXUPKIMXUCNFU-ZOMKSWQUSA-N
XLogP0.86
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(1S,5S,6R,7R)-3-(5-chloro-2-methoxyphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol
CID 154823478
1-[(1S,5S,6R,7R)-3-(3-methoxyphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine
CID 155494941
(3S,4R)-1-(2,5-dimethoxyphenyl)sulfonylpyrrolidine-3,4-diol
CID 79410107
1-(2,5-dimethoxyphenyl)sulfonyl-3-methylpyrrolidin-3-ol
CID 103871378
1-[(1S,5S,6R,7R)-3-(2-ethoxyphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine
CID 155505538
1-[(1R,5R,6S,7S)-3-(2-chloro-4-fluorophenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]-N,N-dimethylmethanamine;formic acid
CID 171317141
1-[(1S,5S,6R,7R)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-3-(2-methoxyphenyl)propan-1-one
CID 155912226
(3S)-1-(2,5-dimethoxyphenyl)sulfonyl-N-(2-hydroxyethyl)piperidine-3-carboxamide
CID 7453392
1-(2,5-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 709843
2-(2,5-dimethoxyphenyl)sulfonyl-7,7-dimethyl-6,8-dioxa-2-azaspiro[3.5]nonane
CID 90537501
[1-(2,5-dimethoxyphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777963
4-(2,5-dimethoxyphenyl)sulfonyl-1,4-thiazinane 1,1-dioxide
CID 110721462

Frequently Asked Questions

What is the IUPAC name of [(1S,5S,6R,7R)-3-(2,5-dimethoxyphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol?
The IUPAC name of [(1S,5S,6R,7R)-3-(2,5-dimethoxyphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol (CID 155505353) is [(1S,5S,6R,7R)-3-(2,5-dimethoxyphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol.
What is the SMILES notation for [(1S,5S,6R,7R)-3-(2,5-dimethoxyphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol?
The canonical SMILES for [(1S,5S,6R,7R)-3-(2,5-dimethoxyphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol is COc1ccc(OC)c(S(=O)(=O)N2C[C@@H]3[C@H](CO)[C@H]4CC[C@]3(C2)O4)c1.
What is the InChIKey of [(1S,5S,6R,7R)-3-(2,5-dimethoxyphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol?
The InChIKey is XHXUPKIMXUCNFU-ZOMKSWQUSA-N. The full InChI is InChI=1S/C17H23NO6S/c1-22-11-3-4-15(23-2)16(7-11)25(20,21)18-8-13-12(9-19)14-5-6-17(13,10-18)24-14/h3-4,7,12-14,19H,5-6,8-10H2,1-2H3/t12-,13+,14+,17+/m0/s1.
What are the key properties of [(1S,5S,6R,7R)-3-(2,5-dimethoxyphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol?
[(1S,5S,6R,7R)-3-(2,5-dimethoxyphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol has a molecular weight of 369.44 g/mol, XLogP of 0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S,6R,7R)-3-(2,5-dimethoxyphenyl)sulfonyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methanol is sourced from PubChem (CID 155505353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).