(1R,2S,3R,6S,7S,9S)-2-(4-aminophenyl)sulfanyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid

C15H15NO4S — CID 16763319

IUPAC(1R,2S,3R,6S,7S,9S)-2-(4-aminophenyl)sulfanyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid
SMILESNc1ccc(S[C@H]2[C@@H]3C[C@@H]4[C@H]2OC(=O)[C@@H]4[C@@H]3C(=O)O)cc1
InChIInChI=1S/C15H15NO4S/c16-6-1-3-7(4-2-6)21-13-9-5-8-11(10(9)14(17)18)15(19)20-12(8)13/h1-4,8-13H,5,16H2,(H,17,18)/t8-,9+,10+,11-,12+,13-/m0/s1
InChIKeyHHIQPLWSTYAEPV-NGFXDRFKSA-N
MW305.36 g/mol
LogP1.62
Rot. Bonds3

About (1R,2S,3R,6S,7S,9S)-2-(4-aminophenyl)sulfanyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid

(1R,2S,3R,6S,7S,9S)-2-(4-aminophenyl)sulfanyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid (PubChem CID 16763319) has the molecular formula C15H15NO4S and a molecular weight of 305.36 g/mol. Its IUPAC name is (1R,2S,3R,6S,7S,9S)-2-(4-aminophenyl)sulfanyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,6S,7S,9S)-2-(4-aminophenyl)sulfanyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid
PubChem CID16763319
Molecular FormulaC15H15NO4S
Molecular Weight305.36 g/mol
Exact Mass305.07
IUPAC Name(1R,2S,3R,6S,7S,9S)-2-(4-aminophenyl)sulfanyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid
SMILESNc1ccc(S[C@H]2[C@@H]3C[C@@H]4[C@H]2OC(=O)[C@@H]4[C@@H]3C(=O)O)cc1
InChIInChI=1S/C15H15NO4S/c16-6-1-3-7(4-2-6)21-13-9-5-8-11(10(9)14(17)18)15(19)20-12(8)13/h1-4,8-13H,5,16H2,(H,17,18)/t8-,9+,10+,11-,12+,13-/m0/s1
InChIKeyHHIQPLWSTYAEPV-NGFXDRFKSA-N
XLogP1.62
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,6S,7S,9S)-2-(4-aminophenyl)sulfanyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid?
The IUPAC name of (1R,2S,3R,6S,7S,9S)-2-(4-aminophenyl)sulfanyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid (CID 16763319) is (1R,2S,3R,6S,7S,9S)-2-(4-aminophenyl)sulfanyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid.
What is the SMILES notation for (1R,2S,3R,6S,7S,9S)-2-(4-aminophenyl)sulfanyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid?
The canonical SMILES for (1R,2S,3R,6S,7S,9S)-2-(4-aminophenyl)sulfanyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid is Nc1ccc(S[C@H]2[C@@H]3C[C@@H]4[C@H]2OC(=O)[C@@H]4[C@@H]3C(=O)O)cc1.
What is the InChIKey of (1R,2S,3R,6S,7S,9S)-2-(4-aminophenyl)sulfanyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid?
The InChIKey is HHIQPLWSTYAEPV-NGFXDRFKSA-N. The full InChI is InChI=1S/C15H15NO4S/c16-6-1-3-7(4-2-6)21-13-9-5-8-11(10(9)14(17)18)15(19)20-12(8)13/h1-4,8-13H,5,16H2,(H,17,18)/t8-,9+,10+,11-,12+,13-/m0/s1.
What are the key properties of (1R,2S,3R,6S,7S,9S)-2-(4-aminophenyl)sulfanyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid?
(1R,2S,3R,6S,7S,9S)-2-(4-aminophenyl)sulfanyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid has a molecular weight of 305.36 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,6S,7S,9S)-2-(4-aminophenyl)sulfanyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid is sourced from PubChem (CID 16763319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).