(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

C20H24O12 — CID 157305496

IUPAC(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
SMILESO=C(O)[C@@H]1C2CC(C[C@H]2C(=O)O)[C@@H]1C(=O)O.O=C(O)[C@H]1CC2CC1[C@@H](C(=O)O)[C@H]2C(=O)O
InChIInChI=1S/2C10H12O6/c2*11-8(12)5-2-3-1-4(5)7(10(15)16)6(3)9(13)14/h2*3-7H,1-2H2,(H,11,12)(H,13,14)(H,15,16)/t3?,4?,5-,6+,7-;3?,4?,5-,6-,7+/m10/s1
InChIKeyBCKLEDQRJRANHT-ZRDHHXPYSA-N
MW456.40 g/mol
LogP0.26
Rot. Bonds6

About (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

(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 (PubChem CID 157305496) has the molecular formula C20H24O12 and a molecular weight of 456.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID157305496
Molecular FormulaC20H24O12
Molecular Weight456.40 g/mol
Exact Mass456.13
IUPAC Name(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
SMILESO=C(O)[C@@H]1C2CC(C[C@H]2C(=O)O)[C@@H]1C(=O)O.O=C(O)[C@H]1CC2CC1[C@@H](C(=O)O)[C@H]2C(=O)O
InChIInChI=1S/2C10H12O6/c2*11-8(12)5-2-3-1-4(5)7(10(15)16)6(3)9(13)14/h2*3-7H,1-2H2,(H,11,12)(H,13,14)(H,15,16)/t3?,4?,5-,6+,7-;3?,4?,5-,6-,7+/m10/s1
InChIKeyBCKLEDQRJRANHT-ZRDHHXPYSA-N
XLogP0.26
TPSA223.80 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.40
LogP ≤ 50.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-methylbicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 23130233
(1R,2R,3S,4R,5R)-5-hydroxybicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 130754555
(1R,2R,3S,4S,5S)-5-hydroxybicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 98523903
(1S,3R,6R)-tricyclo[2.2.1.02,6]heptane-3-carboxylic acid
CID 55300462
5,6-dihydroxybicyclo[2.2.1]heptane-2-carboxylic acid
CID 69029104
tricyclo[7.2.2.23,6]pentadecane-2,5,7,10-tetracarboxylic acid
CID 163457745
(1S,3R,5S,6R)-tricyclo[3.2.1.03,6]octane-2-carboxylic acid
CID 131034566
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2,3,6,7-tetracarboxylic acid
CID 67173351
5-sulfobicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 86218903
(2S)-3-oxatricyclo[3.2.1.02,4]octane-6-carboxylic acid
CID 163984291
trans-(1R,2R)-cyclopentane-1,2,3,4-tetracarboxylic acid
CID 54441949
(1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 22821221

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(O)[C@@H]1C2CC(C[C@H]2C(=O)O)[C@@H]1C(=O)O.O=C(O)[C@H]1CC2CC1[C@@H](C(=O)O)[C@H]2C(=O)O.
What is the InChIKey of (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?
The InChIKey is BCKLEDQRJRANHT-ZRDHHXPYSA-N. The full InChI is InChI=1S/2C10H12O6/c2*11-8(12)5-2-3-1-4(5)7(10(15)16)6(3)9(13)14/h2*3-7H,1-2H2,(H,11,12)(H,13,14)(H,15,16)/t3?,4?,5-,6+,7-;3?,4?,5-,6-,7+/m10/s1.
What are the key properties of (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?
(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 has a molecular weight of 456.40 g/mol, XLogP of 0.26, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 157305496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).