(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

C26H30O4 — CID 162973353

IUPAC(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
SMILESO=C(O)[C@@H]1C=C[C@@H]2C[C@H]3[C@H](CCCCCc4ccc5c(c4)OCO5)[C@H]4C=C[C@H]1[C@@H]2[C@H]43
InChIInChI=1S/C26H30O4/c27-26(28)20-8-7-16-13-21-17(18-9-10-19(20)24(16)25(18)21)5-3-1-2-4-15-6-11-22-23(12-15)30-14-29-22/h6-12,16-21,24-25H,1-5,13-14H2,(H,27,28)/t16-,17-,18-,19-,20-,21+,24-,25-/m1/s1
InChIKeyXCPLQXFRKHDBSP-VHIHFAOLSA-N
MW406.52 g/mol
LogP5.09
Rot. Bonds7

About (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

(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 (PubChem CID 162973353) has the molecular formula C26H30O4 and a molecular weight of 406.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162973353
Molecular FormulaC26H30O4
Molecular Weight406.52 g/mol
Exact Mass406.21
IUPAC Name(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
SMILESO=C(O)[C@@H]1C=C[C@@H]2C[C@H]3[C@H](CCCCCc4ccc5c(c4)OCO5)[C@H]4C=C[C@H]1[C@@H]2[C@H]43
InChIInChI=1S/C26H30O4/c27-26(28)20-8-7-16-13-21-17(18-9-10-19(20)24(16)25(18)21)5-3-1-2-4-15-6-11-22-23(12-15)30-14-29-22/h6-12,16-21,24-25H,1-5,13-14H2,(H,27,28)/t16-,17-,18-,19-,20-,21+,24-,25-/m1/s1
InChIKeyXCPLQXFRKHDBSP-VHIHFAOLSA-N
XLogP5.09
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.52
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
(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
(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
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
14-(1,3-benzodioxol-5-yl)tetradecan-2-one
CID 11325048
8-(1,3-benzodioxol-5-yl)octan-2-one
CID 529778
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
(E)-12-(1,3-benzodioxol-5-yl)dodec-3-en-2-one
CID 21157979
5-hept-6-enyl-1,3-benzodioxole
CID 18786525
3-(1,3-benzodioxol-5-yl)propan-1-ol;propanoic acid
CID 175171619
(1R,2R,3S,4R)-3-(1,3-benzodioxol-5-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99720814
(1R,2S,3R,4S)-3-(1,3-benzodioxol-5-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11879256

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(O)[C@@H]1C=C[C@@H]2C[C@H]3[C@H](CCCCCc4ccc5c(c4)OCO5)[C@H]4C=C[C@H]1[C@@H]2[C@H]43.
What is the InChIKey of (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?
The InChIKey is XCPLQXFRKHDBSP-VHIHFAOLSA-N. The full InChI is InChI=1S/C26H30O4/c27-26(28)20-8-7-16-13-21-17(18-9-10-19(20)24(16)25(18)21)5-3-1-2-4-15-6-11-22-23(12-15)30-14-29-22/h6-12,16-21,24-25H,1-5,13-14H2,(H,27,28)/t16-,17-,18-,19-,20-,21+,24-,25-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 406.52 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162973353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).