(5S,8R,11R)-11-methyltricyclo[6.3.0.01,5]undeca-2,6-diene-3,6-dicarboxylic acid

C14H16O4 — CID 156580531

IUPAC(5S,8R,11R)-11-methyltricyclo[6.3.0.01,5]undeca-2,6-diene-3,6-dicarboxylic acid
SMILESC[C@@H]1CC[C@@H]2C=C(C(=O)O)[C@H]3CC(C(=O)O)=CC132
InChIInChI=1S/C14H16O4/c1-7-2-3-9-5-10(13(17)18)11-4-8(12(15)16)6-14(7,9)11/h5-7,9,11H,2-4H2,1H3,(H,15,16)(H,17,18)/t7-,9-,11-,14?/m1/s1
InChIKeyUESKRABSNQVZLB-CFRBQARRSA-N
MW248.28 g/mol
LogP2.07
Rot. Bonds2

About (5S,8R,11R)-11-methyltricyclo[6.3.0.01,5]undeca-2,6-diene-3,6-dicarboxylic acid

(5S,8R,11R)-11-methyltricyclo[6.3.0.01,5]undeca-2,6-diene-3,6-dicarboxylic acid (PubChem CID 156580531) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is (5S,8R,11R)-11-methyltricyclo[6.3.0.01,5]undeca-2,6-diene-3,6-dicarboxylic acid.

Molecular Properties

Compound Name(5S,8R,11R)-11-methyltricyclo[6.3.0.01,5]undeca-2,6-diene-3,6-dicarboxylic acid
PubChem CID156580531
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name(5S,8R,11R)-11-methyltricyclo[6.3.0.01,5]undeca-2,6-diene-3,6-dicarboxylic acid
SMILESC[C@@H]1CC[C@@H]2C=C(C(=O)O)[C@H]3CC(C(=O)O)=CC132
InChIInChI=1S/C14H16O4/c1-7-2-3-9-5-10(13(17)18)11-4-8(12(15)16)6-14(7,9)11/h5-7,9,11H,2-4H2,1H3,(H,15,16)(H,17,18)/t7-,9-,11-,14?/m1/s1
InChIKeyUESKRABSNQVZLB-CFRBQARRSA-N
XLogP2.07
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S,8R,11R)-11-methyltricyclo[6.3.0.01,5]undeca-2,6-diene-3,6-dicarboxylic acid?
The IUPAC name of (5S,8R,11R)-11-methyltricyclo[6.3.0.01,5]undeca-2,6-diene-3,6-dicarboxylic acid (CID 156580531) is (5S,8R,11R)-11-methyltricyclo[6.3.0.01,5]undeca-2,6-diene-3,6-dicarboxylic acid.
What is the SMILES notation for (5S,8R,11R)-11-methyltricyclo[6.3.0.01,5]undeca-2,6-diene-3,6-dicarboxylic acid?
The canonical SMILES for (5S,8R,11R)-11-methyltricyclo[6.3.0.01,5]undeca-2,6-diene-3,6-dicarboxylic acid is C[C@@H]1CC[C@@H]2C=C(C(=O)O)[C@H]3CC(C(=O)O)=CC132.
What is the InChIKey of (5S,8R,11R)-11-methyltricyclo[6.3.0.01,5]undeca-2,6-diene-3,6-dicarboxylic acid?
The InChIKey is UESKRABSNQVZLB-CFRBQARRSA-N. The full InChI is InChI=1S/C14H16O4/c1-7-2-3-9-5-10(13(17)18)11-4-8(12(15)16)6-14(7,9)11/h5-7,9,11H,2-4H2,1H3,(H,15,16)(H,17,18)/t7-,9-,11-,14?/m1/s1.
What are the key properties of (5S,8R,11R)-11-methyltricyclo[6.3.0.01,5]undeca-2,6-diene-3,6-dicarboxylic acid?
(5S,8R,11R)-11-methyltricyclo[6.3.0.01,5]undeca-2,6-diene-3,6-dicarboxylic acid has a molecular weight of 248.28 g/mol, XLogP of 2.07, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8R,11R)-11-methyltricyclo[6.3.0.01,5]undeca-2,6-diene-3,6-dicarboxylic acid is sourced from PubChem (CID 156580531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).