(1R,2R,6R,7S)-5-oxotricyclo[5.2.1.02,6]dec-8-ene-2-carboxylic acid

C11H12O3 — CID 10921361

IUPAC(1R,2R,6R,7S)-5-oxotricyclo[5.2.1.02,6]dec-8-ene-2-carboxylic acid
SMILESO=C1CC[C@]2(C(=O)O)[C@H]1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C11H12O3/c12-8-3-4-11(10(13)14)7-2-1-6(5-7)9(8)11/h1-2,6-7,9H,3-5H2,(H,13,14)/t6-,7+,9+,11-/m1/s1
InChIKeyXMUBESDJFKRCNW-VFYMIVFZSA-N
MW192.21 g/mol
LogP1.24
Rot. Bonds1

About (1R,2R,6R,7S)-5-oxotricyclo[5.2.1.02,6]dec-8-ene-2-carboxylic acid

(1R,2R,6R,7S)-5-oxotricyclo[5.2.1.02,6]dec-8-ene-2-carboxylic acid (PubChem CID 10921361) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is (1R,2R,6R,7S)-5-oxotricyclo[5.2.1.02,6]dec-8-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,6R,7S)-5-oxotricyclo[5.2.1.02,6]dec-8-ene-2-carboxylic acid
PubChem CID10921361
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name(1R,2R,6R,7S)-5-oxotricyclo[5.2.1.02,6]dec-8-ene-2-carboxylic acid
SMILESO=C1CC[C@]2(C(=O)O)[C@H]1[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C11H12O3/c12-8-3-4-11(10(13)14)7-2-1-6(5-7)9(8)11/h1-2,6-7,9H,3-5H2,(H,13,14)/t6-,7+,9+,11-/m1/s1
InChIKeyXMUBESDJFKRCNW-VFYMIVFZSA-N
XLogP1.24
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 85377571
(1R,2S,3S,4S)-2-chlorobicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
CID 130883146
(1R,2S,3S,4R)-2-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
CID 98532182
2-[(1S,2R,6S,7R)-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-2-yl]acetic acid
CID 87492042
2-[(1R,2S,6R,7R)-2-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetic acid
CID 23198030
2-[(1R,2S,6S,7R)-2-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetic acid
CID 98063674
2-[(1S,2S,6R,7S)-2-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetic acid
CID 6360147
(2S,3R)-3-(hydroxymethyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 130884529
3-(4-hydroxy-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-2-yl)propanoic acid
CID 67702528
2,5-dichlorotricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 12920439
(1R,2R,3S,5S,7R,8R)-2-propanoyl-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-en-6-one
CID 99945900
2-propanoyl-4-oxatetracyclo[6.2.1.02,7.03,5]undec-9-en-6-one
CID 5014578

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,7S)-5-oxotricyclo[5.2.1.02,6]dec-8-ene-2-carboxylic acid?
The IUPAC name of (1R,2R,6R,7S)-5-oxotricyclo[5.2.1.02,6]dec-8-ene-2-carboxylic acid (CID 10921361) is (1R,2R,6R,7S)-5-oxotricyclo[5.2.1.02,6]dec-8-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2R,6R,7S)-5-oxotricyclo[5.2.1.02,6]dec-8-ene-2-carboxylic acid?
The canonical SMILES for (1R,2R,6R,7S)-5-oxotricyclo[5.2.1.02,6]dec-8-ene-2-carboxylic acid is O=C1CC[C@]2(C(=O)O)[C@H]1[C@@H]1C=C[C@H]2C1.
What is the InChIKey of (1R,2R,6R,7S)-5-oxotricyclo[5.2.1.02,6]dec-8-ene-2-carboxylic acid?
The InChIKey is XMUBESDJFKRCNW-VFYMIVFZSA-N. The full InChI is InChI=1S/C11H12O3/c12-8-3-4-11(10(13)14)7-2-1-6(5-7)9(8)11/h1-2,6-7,9H,3-5H2,(H,13,14)/t6-,7+,9+,11-/m1/s1.
What are the key properties of (1R,2R,6R,7S)-5-oxotricyclo[5.2.1.02,6]dec-8-ene-2-carboxylic acid?
(1R,2R,6R,7S)-5-oxotricyclo[5.2.1.02,6]dec-8-ene-2-carboxylic acid has a molecular weight of 192.21 g/mol, XLogP of 1.24, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,7S)-5-oxotricyclo[5.2.1.02,6]dec-8-ene-2-carboxylic acid is sourced from PubChem (CID 10921361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).