(1R,2S,6S,7R,8R)-1-methoxy-9-oxotricyclo[5.2.2.02,6]undeca-3,10-diene-8-carboxylic acid

C13H14O4 — CID 10752151

IUPAC(1R,2S,6S,7R,8R)-1-methoxy-9-oxotricyclo[5.2.2.02,6]undeca-3,10-diene-8-carboxylic acid
SMILESCO[C@@]12C=C[C@@H]([C@@H](C(=O)O)C1=O)[C@@H]1CC=C[C@@H]12
InChIInChI=1S/C13H14O4/c1-17-13-6-5-8(7-3-2-4-9(7)13)10(11(13)14)12(15)16/h2,4-10H,3H2,1H3,(H,15,16)/t7-,8+,9-,10+,13+/m0/s1
InChIKeyATIKKEHSEZDGEZ-TURJHENQSA-N
MW234.25 g/mol
LogP1.03
Rot. Bonds2

About (1R,2S,6S,7R,8R)-1-methoxy-9-oxotricyclo[5.2.2.02,6]undeca-3,10-diene-8-carboxylic acid

(1R,2S,6S,7R,8R)-1-methoxy-9-oxotricyclo[5.2.2.02,6]undeca-3,10-diene-8-carboxylic acid (PubChem CID 10752151) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is (1R,2S,6S,7R,8R)-1-methoxy-9-oxotricyclo[5.2.2.02,6]undeca-3,10-diene-8-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,6S,7R,8R)-1-methoxy-9-oxotricyclo[5.2.2.02,6]undeca-3,10-diene-8-carboxylic acid
PubChem CID10752151
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name(1R,2S,6S,7R,8R)-1-methoxy-9-oxotricyclo[5.2.2.02,6]undeca-3,10-diene-8-carboxylic acid
SMILESCO[C@@]12C=C[C@@H]([C@@H](C(=O)O)C1=O)[C@@H]1CC=C[C@@H]12
InChIInChI=1S/C13H14O4/c1-17-13-6-5-8(7-3-2-4-9(7)13)10(11(13)14)12(15)16/h2,4-10H,3H2,1H3,(H,15,16)/t7-,8+,9-,10+,13+/m0/s1
InChIKeyATIKKEHSEZDGEZ-TURJHENQSA-N
XLogP1.03
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,2S,6S,7R,9R)-7-methoxy-9-methyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
CID 10943596
ethyl (1R,2S,4R)-8-(hydroxymethyl)-1-methoxy-7-oxo-5-prop-2-enylbicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 11695014
(1R,2S,6S,7R)-7-methoxytricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
CID 15203580
(1R,2S,6S,7R)-7-methoxy-9-methyltricyclo[5.2.2.02,6]undeca-4,10-dien-8-one
CID 15203585
(1R,2S,4R,8S)-1-methoxy-8-methylbicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 130754218
1-Methoxy-8-methylbicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 133621413

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7R,8R)-1-methoxy-9-oxotricyclo[5.2.2.02,6]undeca-3,10-diene-8-carboxylic acid?
The IUPAC name of (1R,2S,6S,7R,8R)-1-methoxy-9-oxotricyclo[5.2.2.02,6]undeca-3,10-diene-8-carboxylic acid (CID 10752151) is (1R,2S,6S,7R,8R)-1-methoxy-9-oxotricyclo[5.2.2.02,6]undeca-3,10-diene-8-carboxylic acid.
What is the SMILES notation for (1R,2S,6S,7R,8R)-1-methoxy-9-oxotricyclo[5.2.2.02,6]undeca-3,10-diene-8-carboxylic acid?
The canonical SMILES for (1R,2S,6S,7R,8R)-1-methoxy-9-oxotricyclo[5.2.2.02,6]undeca-3,10-diene-8-carboxylic acid is CO[C@@]12C=C[C@@H]([C@@H](C(=O)O)C1=O)[C@@H]1CC=C[C@@H]12.
What is the InChIKey of (1R,2S,6S,7R,8R)-1-methoxy-9-oxotricyclo[5.2.2.02,6]undeca-3,10-diene-8-carboxylic acid?
The InChIKey is ATIKKEHSEZDGEZ-TURJHENQSA-N. The full InChI is InChI=1S/C13H14O4/c1-17-13-6-5-8(7-3-2-4-9(7)13)10(11(13)14)12(15)16/h2,4-10H,3H2,1H3,(H,15,16)/t7-,8+,9-,10+,13+/m0/s1.
What are the key properties of (1R,2S,6S,7R,8R)-1-methoxy-9-oxotricyclo[5.2.2.02,6]undeca-3,10-diene-8-carboxylic acid?
(1R,2S,6S,7R,8R)-1-methoxy-9-oxotricyclo[5.2.2.02,6]undeca-3,10-diene-8-carboxylic acid has a molecular weight of 234.25 g/mol, XLogP of 1.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7R,8R)-1-methoxy-9-oxotricyclo[5.2.2.02,6]undeca-3,10-diene-8-carboxylic acid is sourced from PubChem (CID 10752151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).