(E)-7-[3-(4-fluorophenyl)-2-bicyclo[3.2.1]oct-2-enyl]-3,5-dihydroxyhept-6-enoic acid

C21H25FO4 — CID 14677530

IUPAC(E)-7-[3-(4-fluorophenyl)-2-bicyclo[3.2.1]oct-2-enyl]-3,5-dihydroxyhept-6-enoic acid
SMILESO=C(O)CC(O)CC(O)/C=C/C1=C(c2ccc(F)cc2)CC2CCC1C2
InChIInChI=1S/C21H25FO4/c22-16-5-3-14(4-6-16)20-10-13-1-2-15(9-13)19(20)8-7-17(23)11-18(24)12-21(25)26/h3-8,13,15,17-18,23-24H,1-2,9-12H2,(H,25,26)/b8-7+
InChIKeyWJNMTIRSXVROJY-BQYQJAHWSA-N
MW360.43 g/mol
LogP3.54
Rot. Bonds7

About (E)-7-[3-(4-fluorophenyl)-2-bicyclo[3.2.1]oct-2-enyl]-3,5-dihydroxyhept-6-enoic acid

(E)-7-[3-(4-fluorophenyl)-2-bicyclo[3.2.1]oct-2-enyl]-3,5-dihydroxyhept-6-enoic acid (PubChem CID 14677530) has the molecular formula C21H25FO4 and a molecular weight of 360.43 g/mol. Its IUPAC name is (E)-7-[3-(4-fluorophenyl)-2-bicyclo[3.2.1]oct-2-enyl]-3,5-dihydroxyhept-6-enoic acid.

Molecular Properties

Compound Name(E)-7-[3-(4-fluorophenyl)-2-bicyclo[3.2.1]oct-2-enyl]-3,5-dihydroxyhept-6-enoic acid
PubChem CID14677530
Molecular FormulaC21H25FO4
Molecular Weight360.43 g/mol
Exact Mass360.17
IUPAC Name(E)-7-[3-(4-fluorophenyl)-2-bicyclo[3.2.1]oct-2-enyl]-3,5-dihydroxyhept-6-enoic acid
SMILESO=C(O)CC(O)CC(O)/C=C/C1=C(c2ccc(F)cc2)CC2CCC1C2
InChIInChI=1S/C21H25FO4/c22-16-5-3-14(4-6-16)20-10-13-1-2-15(9-13)19(20)8-7-17(23)11-18(24)12-21(25)26/h3-8,13,15,17-18,23-24H,1-2,9-12H2,(H,25,26)/b8-7+
InChIKeyWJNMTIRSXVROJY-BQYQJAHWSA-N
XLogP3.54
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (E)-7-[3-(4-fluorophenyl)-2-bicyclo[3.2.1]oct-2-enyl]-3,5-dihydroxyhept-6-enoic acid?
The IUPAC name of (E)-7-[3-(4-fluorophenyl)-2-bicyclo[3.2.1]oct-2-enyl]-3,5-dihydroxyhept-6-enoic acid (CID 14677530) is (E)-7-[3-(4-fluorophenyl)-2-bicyclo[3.2.1]oct-2-enyl]-3,5-dihydroxyhept-6-enoic acid.
What is the SMILES notation for (E)-7-[3-(4-fluorophenyl)-2-bicyclo[3.2.1]oct-2-enyl]-3,5-dihydroxyhept-6-enoic acid?
The canonical SMILES for (E)-7-[3-(4-fluorophenyl)-2-bicyclo[3.2.1]oct-2-enyl]-3,5-dihydroxyhept-6-enoic acid is O=C(O)CC(O)CC(O)/C=C/C1=C(c2ccc(F)cc2)CC2CCC1C2.
What is the InChIKey of (E)-7-[3-(4-fluorophenyl)-2-bicyclo[3.2.1]oct-2-enyl]-3,5-dihydroxyhept-6-enoic acid?
The InChIKey is WJNMTIRSXVROJY-BQYQJAHWSA-N. The full InChI is InChI=1S/C21H25FO4/c22-16-5-3-14(4-6-16)20-10-13-1-2-15(9-13)19(20)8-7-17(23)11-18(24)12-21(25)26/h3-8,13,15,17-18,23-24H,1-2,9-12H2,(H,25,26)/b8-7+.
What are the key properties of (E)-7-[3-(4-fluorophenyl)-2-bicyclo[3.2.1]oct-2-enyl]-3,5-dihydroxyhept-6-enoic acid?
(E)-7-[3-(4-fluorophenyl)-2-bicyclo[3.2.1]oct-2-enyl]-3,5-dihydroxyhept-6-enoic acid has a molecular weight of 360.43 g/mol, XLogP of 3.54, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[3-(4-fluorophenyl)-2-bicyclo[3.2.1]oct-2-enyl]-3,5-dihydroxyhept-6-enoic acid is sourced from PubChem (CID 14677530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).