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

C15H13NO6S — CID 124762906

IUPAC(1R,2S,3R,6R,7S,9R)-2-(4-nitrophenyl)sulfanyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid
SMILESO=C1O[C@@H]2[C@H]3C[C@@H]([C@@H]2Sc2ccc([N+](=O)[O-])cc2)[C@H](C(=O)O)[C@H]13
InChIInChI=1S/C15H13NO6S/c17-14(18)10-9-5-8-11(10)15(19)22-12(8)13(9)23-7-3-1-6(2-4-7)16(20)21/h1-4,8-13H,5H2,(H,17,18)/t8-,9+,10-,11+,12+,13-/m0/s1
InChIKeyIAZPUYOEEIBQDC-QYKGAGETSA-N
MW335.34 g/mol
LogP1.95
Rot. Bonds4

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

(1R,2S,3R,6R,7S,9R)-2-(4-nitrophenyl)sulfanyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid (PubChem CID 124762906) has the molecular formula C15H13NO6S and a molecular weight of 335.34 g/mol. Its IUPAC name is (1R,2S,3R,6R,7S,9R)-2-(4-nitrophenyl)sulfanyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,6R,7S,9R)-2-(4-nitrophenyl)sulfanyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid
PubChem CID124762906
Molecular FormulaC15H13NO6S
Molecular Weight335.34 g/mol
Exact Mass335.05
IUPAC Name(1R,2S,3R,6R,7S,9R)-2-(4-nitrophenyl)sulfanyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid
SMILESO=C1O[C@@H]2[C@H]3C[C@@H]([C@@H]2Sc2ccc([N+](=O)[O-])cc2)[C@H](C(=O)O)[C@H]13
InChIInChI=1S/C15H13NO6S/c17-14(18)10-9-5-8-11(10)15(19)22-12(8)13(9)23-7-3-1-6(2-4-7)16(20)21/h1-4,8-13H,5H2,(H,17,18)/t8-,9+,10-,11+,12+,13-/m0/s1
InChIKeyIAZPUYOEEIBQDC-QYKGAGETSA-N
XLogP1.95
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.34
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,6R,7S,9R)-2-(4-nitrophenyl)sulfanyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid?
The IUPAC name of (1R,2S,3R,6R,7S,9R)-2-(4-nitrophenyl)sulfanyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid (CID 124762906) is (1R,2S,3R,6R,7S,9R)-2-(4-nitrophenyl)sulfanyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid.
What is the SMILES notation for (1R,2S,3R,6R,7S,9R)-2-(4-nitrophenyl)sulfanyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid?
The canonical SMILES for (1R,2S,3R,6R,7S,9R)-2-(4-nitrophenyl)sulfanyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid is O=C1O[C@@H]2[C@H]3C[C@@H]([C@@H]2Sc2ccc([N+](=O)[O-])cc2)[C@H](C(=O)O)[C@H]13.
What is the InChIKey of (1R,2S,3R,6R,7S,9R)-2-(4-nitrophenyl)sulfanyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid?
The InChIKey is IAZPUYOEEIBQDC-QYKGAGETSA-N. The full InChI is InChI=1S/C15H13NO6S/c17-14(18)10-9-5-8-11(10)15(19)22-12(8)13(9)23-7-3-1-6(2-4-7)16(20)21/h1-4,8-13H,5H2,(H,17,18)/t8-,9+,10-,11+,12+,13-/m0/s1.
What are the key properties of (1R,2S,3R,6R,7S,9R)-2-(4-nitrophenyl)sulfanyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid?
(1R,2S,3R,6R,7S,9R)-2-(4-nitrophenyl)sulfanyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid has a molecular weight of 335.34 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,6R,7S,9R)-2-(4-nitrophenyl)sulfanyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid is sourced from PubChem (CID 124762906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).