(1R,2R,3S,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylic acid

C18H24O8 — CID 139065460

IUPAC(1R,2R,3S,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylic acid
SMILESO=C(O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)O.O=C(O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)O
InChIInChI=1S/2C9H12O4/c2*10-8(11)6-4-1-2-5(3-4)7(6)9(12)13/h2*4-7H,1-3H2,(H,10,11)(H,12,13)/t2*4-,5+,6-,7+
InChIKeyWFDCHNOQVSAMIP-IBKAJFNOSA-N
MW368.38 g/mol
LogP1.64
Rot. Bonds4

About (1R,2R,3S,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylic acid

(1R,2R,3S,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylic acid (PubChem CID 139065460) has the molecular formula C18H24O8 and a molecular weight of 368.38 g/mol. Its IUPAC name is (1R,2R,3S,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylic acid.

Molecular Properties

Compound Name(1R,2R,3S,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylic acid
PubChem CID139065460
Molecular FormulaC18H24O8
Molecular Weight368.38 g/mol
Exact Mass368.15
IUPAC Name(1R,2R,3S,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylic acid
SMILESO=C(O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)O.O=C(O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)O
InChIInChI=1S/2C9H12O4/c2*10-8(11)6-4-1-2-5(3-4)7(6)9(12)13/h2*4-7H,1-3H2,(H,10,11)(H,12,13)/t2*4-,5+,6-,7+
InChIKeyWFDCHNOQVSAMIP-IBKAJFNOSA-N
XLogP1.64
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.38
LogP ≤ 51.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (1R,2R,3S,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
The IUPAC name of (1R,2R,3S,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylic acid (CID 139065460) is (1R,2R,3S,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylic acid.
What is the SMILES notation for (1R,2R,3S,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
The canonical SMILES for (1R,2R,3S,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylic acid is O=C(O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)O.O=C(O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)O.
What is the InChIKey of (1R,2R,3S,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
The InChIKey is WFDCHNOQVSAMIP-IBKAJFNOSA-N. The full InChI is InChI=1S/2C9H12O4/c2*10-8(11)6-4-1-2-5(3-4)7(6)9(12)13/h2*4-7H,1-3H2,(H,10,11)(H,12,13)/t2*4-,5+,6-,7+.
What are the key properties of (1R,2R,3S,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylic acid?
(1R,2R,3S,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylic acid has a molecular weight of 368.38 g/mol, XLogP of 1.64, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylic acid is sourced from PubChem (CID 139065460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).