(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

C22H22O4 — CID 102190919

IUPAC(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
SMILESO=C(O)[C@@H]1C=C[C@@H]2C[C@H]3[C@@H](Cc4ccc5c(c4)OCO5)[C@H]4C=C[C@@H]1[C@@H]2[C@H]43
InChIInChI=1S/C22H22O4/c23-22(24)15-3-2-12-9-17-16(14-5-4-13(15)20(12)21(14)17)7-11-1-6-18-19(8-11)26-10-25-18/h1-6,8,12-17,20-21H,7,9-10H2,(H,23,24)/t12-,13+,14-,15-,16+,17+,20-,21-/m1/s1
InChIKeyDXINWPCQBUXMER-VLODPDDPSA-N
MW350.41 g/mol
LogP3.53
Rot. Bonds3

About (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

(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 (PubChem CID 102190919) has the molecular formula C22H22O4 and a molecular weight of 350.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID102190919
Molecular FormulaC22H22O4
Molecular Weight350.41 g/mol
Exact Mass350.15
IUPAC Name(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
SMILESO=C(O)[C@@H]1C=C[C@@H]2C[C@H]3[C@@H](Cc4ccc5c(c4)OCO5)[C@H]4C=C[C@@H]1[C@@H]2[C@H]43
InChIInChI=1S/C22H22O4/c23-22(24)15-3-2-12-9-17-16(14-5-4-13(15)20(12)21(14)17)7-11-1-6-18-19(8-11)26-10-25-18/h1-6,8,12-17,20-21H,7,9-10H2,(H,23,24)/t12-,13+,14-,15-,16+,17+,20-,21-/m1/s1
InChIKeyDXINWPCQBUXMER-VLODPDDPSA-N
XLogP3.53
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 ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
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
(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,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
acetic acid;3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-ol
CID 71402885
(2S,4R)-4-(1,3-benzodioxol-5-ylmethyl)pyrrolidine-1,2-dicarboxylic acid
CID 153347142
2-[(3S,4S)-3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-yl]acetic acid
CID 127034045
3-(1,3-benzodioxol-5-yl)-2-sulfanylidenepropanoic acid
CID 601441

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(O)[C@@H]1C=C[C@@H]2C[C@H]3[C@@H](Cc4ccc5c(c4)OCO5)[C@H]4C=C[C@@H]1[C@@H]2[C@H]43.
What is the InChIKey of (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?
The InChIKey is DXINWPCQBUXMER-VLODPDDPSA-N. The full InChI is InChI=1S/C22H22O4/c23-22(24)15-3-2-12-9-17-16(14-5-4-13(15)20(12)21(14)17)7-11-1-6-18-19(8-11)26-10-25-18/h1-6,8,12-17,20-21H,7,9-10H2,(H,23,24)/t12-,13+,14-,15-,16+,17+,20-,21-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 350.41 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 102190919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).