(1S,2S,6R,7S,10R,11R,12R)-2-[(3E,5Z)-octa-3,5-dienyl]tetracyclo[8.2.1.03,12.06,11]trideca-4,8-diene-7-carboxylic acid

C22H28O2 — CID 163187753

IUPAC(1S,2S,6R,7S,10R,11R,12R)-2-[(3E,5Z)-octa-3,5-dienyl]tetracyclo[8.2.1.03,12.06,11]trideca-4,8-diene-7-carboxylic acid
SMILESCC/C=C\C=C\CC[C@@H]1C2C=C[C@@H]3[C@H]4[C@@H]2[C@H]1C[C@@H]4C=C[C@@H]3C(=O)O
InChIInChI=1S/C22H28O2/c1-2-3-4-5-6-7-8-15-16-11-12-17-18(22(23)24)10-9-14-13-19(15)21(16)20(14)17/h3-6,9-12,14-21H,2,7-8,13H2,1H3,(H,23,24)/b4-3-,6-5+/t14-,15+,16?,17-,18-,19-,20-,21-/m0/s1
InChIKeyIASCUFOSNJQPHV-RDLLDCOXSA-N
MW324.46 g/mol
LogP4.86
Rot. Bonds6

About (1S,2S,6R,7S,10R,11R,12R)-2-[(3E,5Z)-octa-3,5-dienyl]tetracyclo[8.2.1.03,12.06,11]trideca-4,8-diene-7-carboxylic acid

(1S,2S,6R,7S,10R,11R,12R)-2-[(3E,5Z)-octa-3,5-dienyl]tetracyclo[8.2.1.03,12.06,11]trideca-4,8-diene-7-carboxylic acid (PubChem CID 163187753) has the molecular formula C22H28O2 and a molecular weight of 324.46 g/mol. Its IUPAC name is (1S,2S,6R,7S,10R,11R,12R)-2-[(3E,5Z)-octa-3,5-dienyl]tetracyclo[8.2.1.03,12.06,11]trideca-4,8-diene-7-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,6R,7S,10R,11R,12R)-2-[(3E,5Z)-octa-3,5-dienyl]tetracyclo[8.2.1.03,12.06,11]trideca-4,8-diene-7-carboxylic acid
PubChem CID163187753
Molecular FormulaC22H28O2
Molecular Weight324.46 g/mol
Exact Mass324.21
IUPAC Name(1S,2S,6R,7S,10R,11R,12R)-2-[(3E,5Z)-octa-3,5-dienyl]tetracyclo[8.2.1.03,12.06,11]trideca-4,8-diene-7-carboxylic acid
SMILESCC/C=C\C=C\CC[C@@H]1C2C=C[C@@H]3[C@H]4[C@@H]2[C@H]1C[C@@H]4C=C[C@@H]3C(=O)O
InChIInChI=1S/C22H28O2/c1-2-3-4-5-6-7-8-15-16-11-12-17-18(22(23)24)10-9-14-13-19(15)21(16)20(14)17/h3-6,9-12,14-21H,2,7-8,13H2,1H3,(H,23,24)/b4-3-,6-5+/t14-,15+,16?,17-,18-,19-,20-,21-/m0/s1
InChIKeyIASCUFOSNJQPHV-RDLLDCOXSA-N
XLogP4.86
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7S,10R,11R,12R)-2-[(3E,5Z)-octa-3,5-dienyl]tetracyclo[8.2.1.03,12.06,11]trideca-4,8-diene-7-carboxylic acid?
The IUPAC name of (1S,2S,6R,7S,10R,11R,12R)-2-[(3E,5Z)-octa-3,5-dienyl]tetracyclo[8.2.1.03,12.06,11]trideca-4,8-diene-7-carboxylic acid (CID 163187753) is (1S,2S,6R,7S,10R,11R,12R)-2-[(3E,5Z)-octa-3,5-dienyl]tetracyclo[8.2.1.03,12.06,11]trideca-4,8-diene-7-carboxylic acid.
What is the SMILES notation for (1S,2S,6R,7S,10R,11R,12R)-2-[(3E,5Z)-octa-3,5-dienyl]tetracyclo[8.2.1.03,12.06,11]trideca-4,8-diene-7-carboxylic acid?
The canonical SMILES for (1S,2S,6R,7S,10R,11R,12R)-2-[(3E,5Z)-octa-3,5-dienyl]tetracyclo[8.2.1.03,12.06,11]trideca-4,8-diene-7-carboxylic acid is CC/C=C\C=C\CC[C@@H]1C2C=C[C@@H]3[C@H]4[C@@H]2[C@H]1C[C@@H]4C=C[C@@H]3C(=O)O.
What is the InChIKey of (1S,2S,6R,7S,10R,11R,12R)-2-[(3E,5Z)-octa-3,5-dienyl]tetracyclo[8.2.1.03,12.06,11]trideca-4,8-diene-7-carboxylic acid?
The InChIKey is IASCUFOSNJQPHV-RDLLDCOXSA-N. The full InChI is InChI=1S/C22H28O2/c1-2-3-4-5-6-7-8-15-16-11-12-17-18(22(23)24)10-9-14-13-19(15)21(16)20(14)17/h3-6,9-12,14-21H,2,7-8,13H2,1H3,(H,23,24)/b4-3-,6-5+/t14-,15+,16?,17-,18-,19-,20-,21-/m0/s1.
What are the key properties of (1S,2S,6R,7S,10R,11R,12R)-2-[(3E,5Z)-octa-3,5-dienyl]tetracyclo[8.2.1.03,12.06,11]trideca-4,8-diene-7-carboxylic acid?
(1S,2S,6R,7S,10R,11R,12R)-2-[(3E,5Z)-octa-3,5-dienyl]tetracyclo[8.2.1.03,12.06,11]trideca-4,8-diene-7-carboxylic acid has a molecular weight of 324.46 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7S,10R,11R,12R)-2-[(3E,5Z)-octa-3,5-dienyl]tetracyclo[8.2.1.03,12.06,11]trideca-4,8-diene-7-carboxylic acid is sourced from PubChem (CID 163187753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).