3-[(1S,2S,3R,6R,7R,10S,11S,12S)-7-phenyl-2-tetracyclo[8.2.1.03,12.06,11]trideca-4,8-dienyl]propanoic acid

C22H24O2 — CID 134952701

IUPAC3-[(1S,2S,3R,6R,7R,10S,11S,12S)-7-phenyl-2-tetracyclo[8.2.1.03,12.06,11]trideca-4,8-dienyl]propanoic acid
SMILESO=C(O)CC[C@@H]1[C@H]2C=C[C@@H]3[C@@H]4[C@H]2[C@H]1C[C@H]4C=C[C@H]3c1ccccc1
InChIInChI=1S/C22H24O2/c23-20(24)11-10-16-18-9-8-17-15(13-4-2-1-3-5-13)7-6-14-12-19(16)22(18)21(14)17/h1-9,14-19,21-22H,10-12H2,(H,23,24)/t14-,15+,16-,17+,18-,19+,21-,22-/m1/s1
InChIKeyXNFHJBLVCSDDQH-CBIQCFMJSA-N
MW320.43 g/mol
LogP4.51
Rot. Bonds4

About 3-[(1S,2S,3R,6R,7R,10S,11S,12S)-7-phenyl-2-tetracyclo[8.2.1.03,12.06,11]trideca-4,8-dienyl]propanoic acid

3-[(1S,2S,3R,6R,7R,10S,11S,12S)-7-phenyl-2-tetracyclo[8.2.1.03,12.06,11]trideca-4,8-dienyl]propanoic acid (PubChem CID 134952701) has the molecular formula C22H24O2 and a molecular weight of 320.43 g/mol. Its IUPAC name is 3-[(1S,2S,3R,6R,7R,10S,11S,12S)-7-phenyl-2-tetracyclo[8.2.1.03,12.06,11]trideca-4,8-dienyl]propanoic acid.

Molecular Properties

Compound Name3-[(1S,2S,3R,6R,7R,10S,11S,12S)-7-phenyl-2-tetracyclo[8.2.1.03,12.06,11]trideca-4,8-dienyl]propanoic acid
PubChem CID134952701
Molecular FormulaC22H24O2
Molecular Weight320.43 g/mol
Exact Mass320.18
IUPAC Name3-[(1S,2S,3R,6R,7R,10S,11S,12S)-7-phenyl-2-tetracyclo[8.2.1.03,12.06,11]trideca-4,8-dienyl]propanoic acid
SMILESO=C(O)CC[C@@H]1[C@H]2C=C[C@@H]3[C@@H]4[C@H]2[C@H]1C[C@H]4C=C[C@H]3c1ccccc1
InChIInChI=1S/C22H24O2/c23-20(24)11-10-16-18-9-8-17-15(13-4-2-1-3-5-13)7-6-14-12-19(16)22(18)21(14)17/h1-9,14-19,21-22H,10-12H2,(H,23,24)/t14-,15+,16-,17+,18-,19+,21-,22-/m1/s1
InChIKeyXNFHJBLVCSDDQH-CBIQCFMJSA-N
XLogP4.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-[(1S,2S,3R,6R,7R,10S,11S,12S)-7-phenyl-2-tetracyclo[8.2.1.03,12.06,11]trideca-4,8-dienyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S,3R,6R,7R,10S,11S,12S)-7-phenyl-2-tetracyclo[8.2.1.03,12.06,11]trideca-4,8-dienyl]propanoic acid?
The IUPAC name of 3-[(1S,2S,3R,6R,7R,10S,11S,12S)-7-phenyl-2-tetracyclo[8.2.1.03,12.06,11]trideca-4,8-dienyl]propanoic acid (CID 134952701) is 3-[(1S,2S,3R,6R,7R,10S,11S,12S)-7-phenyl-2-tetracyclo[8.2.1.03,12.06,11]trideca-4,8-dienyl]propanoic acid.
What is the SMILES notation for 3-[(1S,2S,3R,6R,7R,10S,11S,12S)-7-phenyl-2-tetracyclo[8.2.1.03,12.06,11]trideca-4,8-dienyl]propanoic acid?
The canonical SMILES for 3-[(1S,2S,3R,6R,7R,10S,11S,12S)-7-phenyl-2-tetracyclo[8.2.1.03,12.06,11]trideca-4,8-dienyl]propanoic acid is O=C(O)CC[C@@H]1[C@H]2C=C[C@@H]3[C@@H]4[C@H]2[C@H]1C[C@H]4C=C[C@H]3c1ccccc1.
What is the InChIKey of 3-[(1S,2S,3R,6R,7R,10S,11S,12S)-7-phenyl-2-tetracyclo[8.2.1.03,12.06,11]trideca-4,8-dienyl]propanoic acid?
The InChIKey is XNFHJBLVCSDDQH-CBIQCFMJSA-N. The full InChI is InChI=1S/C22H24O2/c23-20(24)11-10-16-18-9-8-17-15(13-4-2-1-3-5-13)7-6-14-12-19(16)22(18)21(14)17/h1-9,14-19,21-22H,10-12H2,(H,23,24)/t14-,15+,16-,17+,18-,19+,21-,22-/m1/s1.
What are the key properties of 3-[(1S,2S,3R,6R,7R,10S,11S,12S)-7-phenyl-2-tetracyclo[8.2.1.03,12.06,11]trideca-4,8-dienyl]propanoic acid?
3-[(1S,2S,3R,6R,7R,10S,11S,12S)-7-phenyl-2-tetracyclo[8.2.1.03,12.06,11]trideca-4,8-dienyl]propanoic acid has a molecular weight of 320.43 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S,3R,6R,7R,10S,11S,12S)-7-phenyl-2-tetracyclo[8.2.1.03,12.06,11]trideca-4,8-dienyl]propanoic acid is sourced from PubChem (CID 134952701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).