3-[(2S,3R)-3-(4-fluorophenyl)-7-hydroxy-2-bicyclo[3.2.1]octanyl]propanal

C17H21FO2 — CID 87885324

IUPAC3-[(2S,3R)-3-(4-fluorophenyl)-7-hydroxy-2-bicyclo[3.2.1]octanyl]propanal
SMILESO=CCC[C@@H]1C2CC(CC2O)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C17H21FO2/c18-13-5-3-12(4-6-13)15-8-11-9-16(17(20)10-11)14(15)2-1-7-19/h3-7,11,14-17,20H,1-2,8-10H2/t11?,14-,15-,16?,17?/m0/s1
InChIKeyZQOTXOBSQBDHKF-ZPGGHAQQSA-N
MW276.35 g/mol
LogP3.30
Rot. Bonds4

About 3-[(2S,3R)-3-(4-fluorophenyl)-7-hydroxy-2-bicyclo[3.2.1]octanyl]propanal

3-[(2S,3R)-3-(4-fluorophenyl)-7-hydroxy-2-bicyclo[3.2.1]octanyl]propanal (PubChem CID 87885324) has the molecular formula C17H21FO2 and a molecular weight of 276.35 g/mol. Its IUPAC name is 3-[(2S,3R)-3-(4-fluorophenyl)-7-hydroxy-2-bicyclo[3.2.1]octanyl]propanal.

Molecular Properties

Compound Name3-[(2S,3R)-3-(4-fluorophenyl)-7-hydroxy-2-bicyclo[3.2.1]octanyl]propanal
PubChem CID87885324
Molecular FormulaC17H21FO2
Molecular Weight276.35 g/mol
Exact Mass276.15
IUPAC Name3-[(2S,3R)-3-(4-fluorophenyl)-7-hydroxy-2-bicyclo[3.2.1]octanyl]propanal
SMILESO=CCC[C@@H]1C2CC(CC2O)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C17H21FO2/c18-13-5-3-12(4-6-13)15-8-11-9-16(17(20)10-11)14(15)2-1-7-19/h3-7,11,14-17,20H,1-2,8-10H2/t11?,14-,15-,16?,17?/m0/s1
InChIKeyZQOTXOBSQBDHKF-ZPGGHAQQSA-N
XLogP3.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.35
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3R)-3-(4-fluorophenyl)-7-hydroxy-2-bicyclo[3.2.1]octanyl]propanal?
The IUPAC name of 3-[(2S,3R)-3-(4-fluorophenyl)-7-hydroxy-2-bicyclo[3.2.1]octanyl]propanal (CID 87885324) is 3-[(2S,3R)-3-(4-fluorophenyl)-7-hydroxy-2-bicyclo[3.2.1]octanyl]propanal.
What is the SMILES notation for 3-[(2S,3R)-3-(4-fluorophenyl)-7-hydroxy-2-bicyclo[3.2.1]octanyl]propanal?
The canonical SMILES for 3-[(2S,3R)-3-(4-fluorophenyl)-7-hydroxy-2-bicyclo[3.2.1]octanyl]propanal is O=CCC[C@@H]1C2CC(CC2O)C[C@H]1c1ccc(F)cc1.
What is the InChIKey of 3-[(2S,3R)-3-(4-fluorophenyl)-7-hydroxy-2-bicyclo[3.2.1]octanyl]propanal?
The InChIKey is ZQOTXOBSQBDHKF-ZPGGHAQQSA-N. The full InChI is InChI=1S/C17H21FO2/c18-13-5-3-12(4-6-13)15-8-11-9-16(17(20)10-11)14(15)2-1-7-19/h3-7,11,14-17,20H,1-2,8-10H2/t11?,14-,15-,16?,17?/m0/s1.
What are the key properties of 3-[(2S,3R)-3-(4-fluorophenyl)-7-hydroxy-2-bicyclo[3.2.1]octanyl]propanal?
3-[(2S,3R)-3-(4-fluorophenyl)-7-hydroxy-2-bicyclo[3.2.1]octanyl]propanal has a molecular weight of 276.35 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3R)-3-(4-fluorophenyl)-7-hydroxy-2-bicyclo[3.2.1]octanyl]propanal is sourced from PubChem (CID 87885324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).