(1S,8S)-tricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-4-carboxylic acid

C12H12O2 — CID 124564050

IUPAC(1S,8S)-tricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-4-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)[C@H]1CC[C@H]2C1
InChIInChI=1S/C12H12O2/c13-12(14)9-3-4-10-7-1-2-8(5-7)11(10)6-9/h3-4,6-8H,1-2,5H2,(H,13,14)/t7-,8-/m0/s1
InChIKeyCYVBQJNJHBYVJW-YUMQZZPRSA-N
MW188.23 g/mol
LogP2.75
Rot. Bonds1

About (1S,8S)-tricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-4-carboxylic acid

(1S,8S)-tricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-4-carboxylic acid (PubChem CID 124564050) has the molecular formula C12H12O2 and a molecular weight of 188.23 g/mol. Its IUPAC name is (1S,8S)-tricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-4-carboxylic acid.

Molecular Properties

Compound Name(1S,8S)-tricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-4-carboxylic acid
PubChem CID124564050
Molecular FormulaC12H12O2
Molecular Weight188.23 g/mol
Exact Mass188.08
IUPAC Name(1S,8S)-tricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-4-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)[C@H]1CC[C@H]2C1
InChIInChI=1S/C12H12O2/c13-12(14)9-3-4-10-7-1-2-8(5-7)11(10)6-9/h3-4,6-8H,1-2,5H2,(H,13,14)/t7-,8-/m0/s1
InChIKeyCYVBQJNJHBYVJW-YUMQZZPRSA-N
XLogP2.75
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-(tricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-4-carbonyl)benzoic acid
CID 13082566
5-[(Z)-2-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)prop-1-enyl]pyrimidine-2-carboxylic acid
CID 70476089
(1S,8S)-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene-4,11-dicarboxylic acid
CID 102582744
(1R,8R)-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene-4,11-dicarboxylic acid
CID 101172499
3-cyclopropyl-4-(methylamino)benzoic acid
CID 176970275
3-cyclopropyl-4-hydrazinylbenzoic acid;hydrochloride
CID 70240668
4-acetamido-3-cyclopropylbenzoic acid
CID 167726350
2-cyclopentylterephthalic acid
CID 174865784
3-cyclohexyl-4-hydroxybenzoic acid
CID 19884474
heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17(22),18,20,23,25,27-dodecaene-5,13,19-tricarboxylic acid
CID 132821383
(1R,2S,9R,10S)-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17,19,21,23,25,27-dodecaene-5,14-dicarboxylic acid
CID 11597449
1-(10-azatricyclo[6.3.2.02,7]trideca-2(7),3,5-trien-4-yl)ethanone
CID 11424461

Frequently Asked Questions

What is the IUPAC name of (1S,8S)-tricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-4-carboxylic acid?
The IUPAC name of (1S,8S)-tricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-4-carboxylic acid (CID 124564050) is (1S,8S)-tricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-4-carboxylic acid.
What is the SMILES notation for (1S,8S)-tricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-4-carboxylic acid?
The canonical SMILES for (1S,8S)-tricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-4-carboxylic acid is O=C(O)c1ccc2c(c1)[C@H]1CC[C@H]2C1.
What is the InChIKey of (1S,8S)-tricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-4-carboxylic acid?
The InChIKey is CYVBQJNJHBYVJW-YUMQZZPRSA-N. The full InChI is InChI=1S/C12H12O2/c13-12(14)9-3-4-10-7-1-2-8(5-7)11(10)6-9/h3-4,6-8H,1-2,5H2,(H,13,14)/t7-,8-/m0/s1.
What are the key properties of (1S,8S)-tricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-4-carboxylic acid?
(1S,8S)-tricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-4-carboxylic acid has a molecular weight of 188.23 g/mol, XLogP of 2.75, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8S)-tricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-4-carboxylic acid is sourced from PubChem (CID 124564050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).