(1S,7S)-tricyclo[5.2.1.02,6]dec-4-ene-4,8-dicarboxylic acid

C12H14O4 — CID 58697257

IUPAC(1S,7S)-tricyclo[5.2.1.02,6]dec-4-ene-4,8-dicarboxylic acid
SMILESO=C(O)C1=CC2C(C1)[C@@H]1CC(C(=O)O)[C@H]2C1
InChIInChI=1S/C12H14O4/c13-11(14)6-3-7-5-1-9(8(7)4-6)10(2-5)12(15)16/h4-5,7-10H,1-3H2,(H,13,14)(H,15,16)/t5-,7?,8?,9-,10?/m0/s1
InChIKeyRCGXUVJIQHMDTQ-NVHJJRLCSA-N
MW222.24 g/mol
LogP1.37
Rot. Bonds2

About (1S,7S)-tricyclo[5.2.1.02,6]dec-4-ene-4,8-dicarboxylic acid

(1S,7S)-tricyclo[5.2.1.02,6]dec-4-ene-4,8-dicarboxylic acid (PubChem CID 58697257) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is (1S,7S)-tricyclo[5.2.1.02,6]dec-4-ene-4,8-dicarboxylic acid.

Molecular Properties

Compound Name(1S,7S)-tricyclo[5.2.1.02,6]dec-4-ene-4,8-dicarboxylic acid
PubChem CID58697257
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name(1S,7S)-tricyclo[5.2.1.02,6]dec-4-ene-4,8-dicarboxylic acid
SMILESO=C(O)C1=CC2C(C1)[C@@H]1CC(C(=O)O)[C@H]2C1
InChIInChI=1S/C12H14O4/c13-11(14)6-3-7-5-1-9(8(7)4-6)10(2-5)12(15)16/h4-5,7-10H,1-3H2,(H,13,14)(H,15,16)/t5-,7?,8?,9-,10?/m0/s1
InChIKeyRCGXUVJIQHMDTQ-NVHJJRLCSA-N
XLogP1.37
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,7S)-tricyclo[5.2.1.02,6]dec-4-ene-4,8-dicarboxylic acid?
The IUPAC name of (1S,7S)-tricyclo[5.2.1.02,6]dec-4-ene-4,8-dicarboxylic acid (CID 58697257) is (1S,7S)-tricyclo[5.2.1.02,6]dec-4-ene-4,8-dicarboxylic acid.
What is the SMILES notation for (1S,7S)-tricyclo[5.2.1.02,6]dec-4-ene-4,8-dicarboxylic acid?
The canonical SMILES for (1S,7S)-tricyclo[5.2.1.02,6]dec-4-ene-4,8-dicarboxylic acid is O=C(O)C1=CC2C(C1)[C@@H]1CC(C(=O)O)[C@H]2C1.
What is the InChIKey of (1S,7S)-tricyclo[5.2.1.02,6]dec-4-ene-4,8-dicarboxylic acid?
The InChIKey is RCGXUVJIQHMDTQ-NVHJJRLCSA-N. The full InChI is InChI=1S/C12H14O4/c13-11(14)6-3-7-5-1-9(8(7)4-6)10(2-5)12(15)16/h4-5,7-10H,1-3H2,(H,13,14)(H,15,16)/t5-,7?,8?,9-,10?/m0/s1.
What are the key properties of (1S,7S)-tricyclo[5.2.1.02,6]dec-4-ene-4,8-dicarboxylic acid?
(1S,7S)-tricyclo[5.2.1.02,6]dec-4-ene-4,8-dicarboxylic acid has a molecular weight of 222.24 g/mol, XLogP of 1.37, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S)-tricyclo[5.2.1.02,6]dec-4-ene-4,8-dicarboxylic acid is sourced from PubChem (CID 58697257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).