(2S,5R,7S)-tricyclo[3.3.1.02,7]non-3-ene-1,3-dicarboxylic acid

C11H12O4 — CID 76763873

IUPAC(2S,5R,7S)-tricyclo[3.3.1.02,7]non-3-ene-1,3-dicarboxylic acid
SMILESO=C(O)C1=C[C@@H]2C[C@H]3C[C@@](C(=O)O)(C2)[C@@H]13
InChIInChI=1S/C11H12O4/c12-9(13)7-2-5-1-6-4-11(3-5,8(6)7)10(14)15/h2,5-6,8H,1,3-4H2,(H,12,13)(H,14,15)/t5-,6-,8+,11-/m0/s1
InChIKeyWZHQTUPSXDJQOQ-ZMKMIJOCSA-N
MW208.21 g/mol
LogP1.13
Rot. Bonds2

About (2S,5R,7S)-tricyclo[3.3.1.02,7]non-3-ene-1,3-dicarboxylic acid

(2S,5R,7S)-tricyclo[3.3.1.02,7]non-3-ene-1,3-dicarboxylic acid (PubChem CID 76763873) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is (2S,5R,7S)-tricyclo[3.3.1.02,7]non-3-ene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name(2S,5R,7S)-tricyclo[3.3.1.02,7]non-3-ene-1,3-dicarboxylic acid
PubChem CID76763873
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name(2S,5R,7S)-tricyclo[3.3.1.02,7]non-3-ene-1,3-dicarboxylic acid
SMILESO=C(O)C1=C[C@@H]2C[C@H]3C[C@@](C(=O)O)(C2)[C@@H]13
InChIInChI=1S/C11H12O4/c12-9(13)7-2-5-1-6-4-11(3-5,8(6)7)10(14)15/h2,5-6,8H,1,3-4H2,(H,12,13)(H,14,15)/t5-,6-,8+,11-/m0/s1
InChIKeyWZHQTUPSXDJQOQ-ZMKMIJOCSA-N
XLogP1.13
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,5R,7S)-tricyclo[3.3.1.02,7]non-3-ene-1,3-dicarboxylic acid?
The IUPAC name of (2S,5R,7S)-tricyclo[3.3.1.02,7]non-3-ene-1,3-dicarboxylic acid (CID 76763873) is (2S,5R,7S)-tricyclo[3.3.1.02,7]non-3-ene-1,3-dicarboxylic acid.
What is the SMILES notation for (2S,5R,7S)-tricyclo[3.3.1.02,7]non-3-ene-1,3-dicarboxylic acid?
The canonical SMILES for (2S,5R,7S)-tricyclo[3.3.1.02,7]non-3-ene-1,3-dicarboxylic acid is O=C(O)C1=C[C@@H]2C[C@H]3C[C@@](C(=O)O)(C2)[C@@H]13.
What is the InChIKey of (2S,5R,7S)-tricyclo[3.3.1.02,7]non-3-ene-1,3-dicarboxylic acid?
The InChIKey is WZHQTUPSXDJQOQ-ZMKMIJOCSA-N. The full InChI is InChI=1S/C11H12O4/c12-9(13)7-2-5-1-6-4-11(3-5,8(6)7)10(14)15/h2,5-6,8H,1,3-4H2,(H,12,13)(H,14,15)/t5-,6-,8+,11-/m0/s1.
What are the key properties of (2S,5R,7S)-tricyclo[3.3.1.02,7]non-3-ene-1,3-dicarboxylic acid?
(2S,5R,7S)-tricyclo[3.3.1.02,7]non-3-ene-1,3-dicarboxylic acid has a molecular weight of 208.21 g/mol, XLogP of 1.13, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,7S)-tricyclo[3.3.1.02,7]non-3-ene-1,3-dicarboxylic acid is sourced from PubChem (CID 76763873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).