(1R,2S,6S,7S)-4-(2-hydroxy-5-methylsulfonylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C16H15NO5S — CID 95065960

IUPAC(1R,2S,6S,7S)-4-(2-hydroxy-5-methylsulfonylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCS(=O)(=O)c1ccc(O)c(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@@H]3C2)c1
InChIInChI=1S/C16H15NO5S/c1-23(21,22)10-4-5-12(18)11(7-10)17-15(19)13-8-2-3-9(6-8)14(13)16(17)20/h2-5,7-9,13-14,18H,6H2,1H3/t8-,9+,13-,14-/m0/s1
InChIKeyPLGDJFUIASMHQM-WAYYCVMKSA-N
MW333.37 g/mol
LogP1.11
Rot. Bonds2

About (1R,2S,6S,7S)-4-(2-hydroxy-5-methylsulfonylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2S,6S,7S)-4-(2-hydroxy-5-methylsulfonylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 95065960) has the molecular formula C16H15NO5S and a molecular weight of 333.37 g/mol. Its IUPAC name is (1R,2S,6S,7S)-4-(2-hydroxy-5-methylsulfonylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6S,7S)-4-(2-hydroxy-5-methylsulfonylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID95065960
Molecular FormulaC16H15NO5S
Molecular Weight333.37 g/mol
Exact Mass333.07
IUPAC Name(1R,2S,6S,7S)-4-(2-hydroxy-5-methylsulfonylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCS(=O)(=O)c1ccc(O)c(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@@H]3C2)c1
InChIInChI=1S/C16H15NO5S/c1-23(21,22)10-4-5-12(18)11(7-10)17-15(19)13-8-2-3-9(6-8)14(13)16(17)20/h2-5,7-9,13-14,18H,6H2,1H3/t8-,9+,13-,14-/m0/s1
InChIKeyPLGDJFUIASMHQM-WAYYCVMKSA-N
XLogP1.11
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-[5-[2-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-hydroxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-hydroxyphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;4-[5-[3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-4-hydroxyphenyl]sulfonyl-2-hydroxyphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 161135441
(1R,2S,6R,7S)-4-[2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98281826
(1R,2R,6R,7R)-4-(4-chloro-2-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98168615
4-(4-ethylsulfonylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 56797053
4-[4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-methylphenyl]-2-methylphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3108981
(1R,2R,6S,7R)-4-(5-chloro-2-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98070334
(1R,2R,6R,7R)-4-(4-chloro-2-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98416342
(1R,2S,6R,7R)-4-[4-[4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-methoxyphenyl]-2-methoxyphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98347742
dimethyl 5-[[4-chloro-3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]sulfonylamino]benzene-1,3-dicarboxylate
CID 98175040
2-[9-(2,6-dimethoxyphenyl)-1,8-dimethoxy-9H-acridin-10-yl]-4-methylsulfonylphenol
CID 118038325
(1R,2R,6R,7R)-4-(4-hydroxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124723966
[2-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] benzenesulfonate
CID 23375635

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7S)-4-(2-hydroxy-5-methylsulfonylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2S,6S,7S)-4-(2-hydroxy-5-methylsulfonylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 95065960) is (1R,2S,6S,7S)-4-(2-hydroxy-5-methylsulfonylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6S,7S)-4-(2-hydroxy-5-methylsulfonylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2S,6S,7S)-4-(2-hydroxy-5-methylsulfonylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CS(=O)(=O)c1ccc(O)c(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@@H]3C2)c1.
What is the InChIKey of (1R,2S,6S,7S)-4-(2-hydroxy-5-methylsulfonylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is PLGDJFUIASMHQM-WAYYCVMKSA-N. The full InChI is InChI=1S/C16H15NO5S/c1-23(21,22)10-4-5-12(18)11(7-10)17-15(19)13-8-2-3-9(6-8)14(13)16(17)20/h2-5,7-9,13-14,18H,6H2,1H3/t8-,9+,13-,14-/m0/s1.
What are the key properties of (1R,2S,6S,7S)-4-(2-hydroxy-5-methylsulfonylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2S,6S,7S)-4-(2-hydroxy-5-methylsulfonylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 333.37 g/mol, XLogP of 1.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7S)-4-(2-hydroxy-5-methylsulfonylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 95065960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).