(1S,3R,5S,6R)-tricyclo[3.2.1.03,6]octane-2-carboxylic acid

C9H12O2 — CID 131034566

IUPAC(1S,3R,5S,6R)-tricyclo[3.2.1.03,6]octane-2-carboxylic acid
SMILESO=C(O)C1[C@H]2C[C@H]3C[C@@H]1[C@@H]3C2
InChIInChI=1S/C9H12O2/c10-9(11)8-5-1-4-2-7(8)6(4)3-5/h4-8H,1-3H2,(H,10,11)/t4-,5-,6+,7+,8?/m0/s1
InChIKeyCLBJSSKLHAVTRP-QKVVPUOZSA-N
MW152.19 g/mol
LogP1.36
Rot. Bonds1

About (1S,3R,5S,6R)-tricyclo[3.2.1.03,6]octane-2-carboxylic acid

(1S,3R,5S,6R)-tricyclo[3.2.1.03,6]octane-2-carboxylic acid (PubChem CID 131034566) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is (1S,3R,5S,6R)-tricyclo[3.2.1.03,6]octane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,3R,5S,6R)-tricyclo[3.2.1.03,6]octane-2-carboxylic acid
PubChem CID131034566
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name(1S,3R,5S,6R)-tricyclo[3.2.1.03,6]octane-2-carboxylic acid
SMILESO=C(O)C1[C@H]2C[C@H]3C[C@@H]1[C@@H]3C2
InChIInChI=1S/C9H12O2/c10-9(11)8-5-1-4-2-7(8)6(4)3-5/h4-8H,1-3H2,(H,10,11)/t4-,5-,6+,7+,8?/m0/s1
InChIKeyCLBJSSKLHAVTRP-QKVVPUOZSA-N
XLogP1.36
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1S,3R,6R)-tricyclo[2.2.1.02,6]heptane-3-carboxylic acid
CID 55300462
(1S,2R,3S,4S,5S,7S)-4-hydroxyadamantane-2-carboxylic acid
CID 100872241
(2S,3R,5R)-bicyclo[2.2.1]heptane-2,3,5-tricarboxylic acid;(2S,3R,5S)-bicyclo[2.2.1]heptane-2,3,5-tricarboxylic acid
CID 157305496
(1R,2R,3S,4S,5S)-5-hydroxybicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 98523903
(1R,2R,3S,4R,5R)-5-hydroxybicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 130754555
(1S,3S,5R,7R)-4-aminoadamantane-2-carboxylic acid
CID 130934818
(1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 22821221
5-methylbicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 23130233
5-sulfobicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 86218903
3-hydroxybicyclo[3.1.0]hexane-2,6-dicarboxylic acid
CID 140586637
(2S,3R,5S)-3,5-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;(2S,3S,5S)-2,3,5-trimethylbicyclo[2.2.1]heptane
CID 91447754
(1S,2S,5S,6S)-tricyclo[4.2.1.12,5]decane-9,10-dicarboxylic acid
CID 98557571

Frequently Asked Questions

What is the IUPAC name of (1S,3R,5S,6R)-tricyclo[3.2.1.03,6]octane-2-carboxylic acid?
The IUPAC name of (1S,3R,5S,6R)-tricyclo[3.2.1.03,6]octane-2-carboxylic acid (CID 131034566) is (1S,3R,5S,6R)-tricyclo[3.2.1.03,6]octane-2-carboxylic acid.
What is the SMILES notation for (1S,3R,5S,6R)-tricyclo[3.2.1.03,6]octane-2-carboxylic acid?
The canonical SMILES for (1S,3R,5S,6R)-tricyclo[3.2.1.03,6]octane-2-carboxylic acid is O=C(O)C1[C@H]2C[C@H]3C[C@@H]1[C@@H]3C2.
What is the InChIKey of (1S,3R,5S,6R)-tricyclo[3.2.1.03,6]octane-2-carboxylic acid?
The InChIKey is CLBJSSKLHAVTRP-QKVVPUOZSA-N. The full InChI is InChI=1S/C9H12O2/c10-9(11)8-5-1-4-2-7(8)6(4)3-5/h4-8H,1-3H2,(H,10,11)/t4-,5-,6+,7+,8?/m0/s1.
What are the key properties of (1S,3R,5S,6R)-tricyclo[3.2.1.03,6]octane-2-carboxylic acid?
(1S,3R,5S,6R)-tricyclo[3.2.1.03,6]octane-2-carboxylic acid has a molecular weight of 152.19 g/mol, XLogP of 1.36, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5S,6R)-tricyclo[3.2.1.03,6]octane-2-carboxylic acid is sourced from PubChem (CID 131034566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).