2-[(1S,2S,3R,6R,7R,10S,11S,12S)-7-(1,3-benzodioxol-5-yl)-2-tetracyclo[8.2.1.03,12.06,11]trideca-4,8-dienyl]acetic acid

C22H22O4 — CID 162930501

IUPAC2-[(1S,2S,3R,6R,7R,10S,11S,12S)-7-(1,3-benzodioxol-5-yl)-2-tetracyclo[8.2.1.03,12.06,11]trideca-4,8-dienyl]acetic acid
SMILESO=C(O)C[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]3c1ccc2c(c1)OCO2
InChIInChI=1S/C22H22O4/c23-20(24)9-16-15-5-4-14-13(3-1-12-7-17(16)22(15)21(12)14)11-2-6-18-19(8-11)26-10-25-18/h1-6,8,12-17,21-22H,7,9-10H2,(H,23,24)/t12-,13+,14+,15-,16-,17+,21-,22-/m1/s1
InChIKeyABOYVNQPUIGLSV-NZMWGYAISA-N
MW350.41 g/mol
LogP3.84
Rot. Bonds3

About 2-[(1S,2S,3R,6R,7R,10S,11S,12S)-7-(1,3-benzodioxol-5-yl)-2-tetracyclo[8.2.1.03,12.06,11]trideca-4,8-dienyl]acetic acid

2-[(1S,2S,3R,6R,7R,10S,11S,12S)-7-(1,3-benzodioxol-5-yl)-2-tetracyclo[8.2.1.03,12.06,11]trideca-4,8-dienyl]acetic acid (PubChem CID 162930501) has the molecular formula C22H22O4 and a molecular weight of 350.41 g/mol. Its IUPAC name is 2-[(1S,2S,3R,6R,7R,10S,11S,12S)-7-(1,3-benzodioxol-5-yl)-2-tetracyclo[8.2.1.03,12.06,11]trideca-4,8-dienyl]acetic acid.

Molecular Properties

Compound Name2-[(1S,2S,3R,6R,7R,10S,11S,12S)-7-(1,3-benzodioxol-5-yl)-2-tetracyclo[8.2.1.03,12.06,11]trideca-4,8-dienyl]acetic acid
PubChem CID162930501
Molecular FormulaC22H22O4
Molecular Weight350.41 g/mol
Exact Mass350.15
IUPAC Name2-[(1S,2S,3R,6R,7R,10S,11S,12S)-7-(1,3-benzodioxol-5-yl)-2-tetracyclo[8.2.1.03,12.06,11]trideca-4,8-dienyl]acetic acid
SMILESO=C(O)C[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]3c1ccc2c(c1)OCO2
InChIInChI=1S/C22H22O4/c23-20(24)9-16-15-5-4-14-13(3-1-12-7-17(16)22(15)21(12)14)11-2-6-18-19(8-11)26-10-25-18/h1-6,8,12-17,21-22H,7,9-10H2,(H,23,24)/t12-,13+,14+,15-,16-,17+,21-,22-/m1/s1
InChIKeyABOYVNQPUIGLSV-NZMWGYAISA-N
XLogP3.84
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(1S,2S,3R,6R,7R,10S,11S,12S)-7-(1,3-benzodioxol-5-yl)-2-tetracyclo[8.2.1.03,12.06,11]trideca-4,8-dienyl]acetic acid with MolForge

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Related Compounds

(1S,2R,3R,6R,7R,10S,11S,12S)-2-(1,3-benzodioxol-5-ylmethyl)tetracyclo[8.2.1.03,12.06,11]trideca-4,8-diene-7-carboxylic acid
CID 102190919
(1S,2S,3R,6S,7R,10S,11S,12S)-2-[5-(1,3-benzodioxol-5-yl)pentyl]tetracyclo[8.2.1.03,12.06,11]trideca-4,8-diene-7-carboxylic acid
CID 162973353
methyl (1S,2R,3R,6R,7R,10S,11S,12S)-2-[5-(1,3-benzodioxol-5-yl)pentyl]tetracyclo[8.2.1.03,12.06,11]trideca-4,8-diene-7-carboxylate
CID 102283171
(1R,2R,3R,4S,5S,7S,8R,9S)-4-[3-(1,3-benzodioxol-5-yl)propyl]tetracyclo[5.4.0.02,5.03,9]undec-10-ene-8-carboxylic acid
CID 56675688
4-[(1R,2S,3R,4S,5R,6S,9S,10R,11R,12R,13R,14S)-4,13-bis(1,3-benzodioxol-5-ylmethyl)-12-(carboxymethyl)-5-pentacyclo[8.4.2.02,9.03,6.011,14]hexadeca-7,15-dienyl]butanoic acid
CID 163161355
[(1R,2R,4aS,8aS)-2-(1,3-benzodioxol-5-yl)-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-pyrrolidin-1-ylmethanone
CID 162951652
3-(1,3-benzodioxol-5-yl)oxirane-2-carboxylic acid
CID 10976678
2-[2-(1,3-benzodioxol-5-yl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl]acetic acid
CID 18968891
4-(1,3-benzodioxol-5-yl)-6-methylpiperidine-3-carboxylic acid
CID 82624474
(1R,2S,3R,4S)-3-(1,3-benzodioxol-5-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11879256
(1R,2R,3S,4R)-3-(1,3-benzodioxol-5-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99720814
2-(1,3-benzodioxol-5-yl)acetic acid;hydrochloride
CID 67706541

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,3R,6R,7R,10S,11S,12S)-7-(1,3-benzodioxol-5-yl)-2-tetracyclo[8.2.1.03,12.06,11]trideca-4,8-dienyl]acetic acid?
The IUPAC name of 2-[(1S,2S,3R,6R,7R,10S,11S,12S)-7-(1,3-benzodioxol-5-yl)-2-tetracyclo[8.2.1.03,12.06,11]trideca-4,8-dienyl]acetic acid (CID 162930501) is 2-[(1S,2S,3R,6R,7R,10S,11S,12S)-7-(1,3-benzodioxol-5-yl)-2-tetracyclo[8.2.1.03,12.06,11]trideca-4,8-dienyl]acetic acid.
What is the SMILES notation for 2-[(1S,2S,3R,6R,7R,10S,11S,12S)-7-(1,3-benzodioxol-5-yl)-2-tetracyclo[8.2.1.03,12.06,11]trideca-4,8-dienyl]acetic acid?
The canonical SMILES for 2-[(1S,2S,3R,6R,7R,10S,11S,12S)-7-(1,3-benzodioxol-5-yl)-2-tetracyclo[8.2.1.03,12.06,11]trideca-4,8-dienyl]acetic acid is O=C(O)C[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]3c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[(1S,2S,3R,6R,7R,10S,11S,12S)-7-(1,3-benzodioxol-5-yl)-2-tetracyclo[8.2.1.03,12.06,11]trideca-4,8-dienyl]acetic acid?
The InChIKey is ABOYVNQPUIGLSV-NZMWGYAISA-N. The full InChI is InChI=1S/C22H22O4/c23-20(24)9-16-15-5-4-14-13(3-1-12-7-17(16)22(15)21(12)14)11-2-6-18-19(8-11)26-10-25-18/h1-6,8,12-17,21-22H,7,9-10H2,(H,23,24)/t12-,13+,14+,15-,16-,17+,21-,22-/m1/s1.
What are the key properties of 2-[(1S,2S,3R,6R,7R,10S,11S,12S)-7-(1,3-benzodioxol-5-yl)-2-tetracyclo[8.2.1.03,12.06,11]trideca-4,8-dienyl]acetic acid?
2-[(1S,2S,3R,6R,7R,10S,11S,12S)-7-(1,3-benzodioxol-5-yl)-2-tetracyclo[8.2.1.03,12.06,11]trideca-4,8-dienyl]acetic acid has a molecular weight of 350.41 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,3R,6R,7R,10S,11S,12S)-7-(1,3-benzodioxol-5-yl)-2-tetracyclo[8.2.1.03,12.06,11]trideca-4,8-dienyl]acetic acid is sourced from PubChem (CID 162930501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).