(2R,3R,4S,5R)-7-(3-fluorophenyl)hept-6-ene-1,2,3,4,5,6-hexol

C13H17FO6 — CID 67655327

IUPAC(2R,3R,4S,5R)-7-(3-fluorophenyl)hept-6-ene-1,2,3,4,5,6-hexol
SMILESOC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=Cc1cccc(F)c1
InChIInChI=1S/C13H17FO6/c14-8-3-1-2-7(4-8)5-9(16)11(18)13(20)12(19)10(17)6-15/h1-5,10-13,15-20H,6H2/t10-,11+,12-,13-/m1/s1
InChIKeyJSRAITUAGKVUKD-YVECIDJPSA-N
MW288.27 g/mol
LogP-0.84
Rot. Bonds6

About (2R,3R,4S,5R)-7-(3-fluorophenyl)hept-6-ene-1,2,3,4,5,6-hexol

(2R,3R,4S,5R)-7-(3-fluorophenyl)hept-6-ene-1,2,3,4,5,6-hexol (PubChem CID 67655327) has the molecular formula C13H17FO6 and a molecular weight of 288.27 g/mol. Its IUPAC name is (2R,3R,4S,5R)-7-(3-fluorophenyl)hept-6-ene-1,2,3,4,5,6-hexol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-7-(3-fluorophenyl)hept-6-ene-1,2,3,4,5,6-hexol
PubChem CID67655327
Molecular FormulaC13H17FO6
Molecular Weight288.27 g/mol
Exact Mass288.10
IUPAC Name(2R,3R,4S,5R)-7-(3-fluorophenyl)hept-6-ene-1,2,3,4,5,6-hexol
SMILESOC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=Cc1cccc(F)c1
InChIInChI=1S/C13H17FO6/c14-8-3-1-2-7(4-8)5-9(16)11(18)13(20)12(19)10(17)6-15/h1-5,10-13,15-20H,6H2/t10-,11+,12-,13-/m1/s1
InChIKeyJSRAITUAGKVUKD-YVECIDJPSA-N
XLogP-0.84
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.27
LogP ≤ 5-0.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-7-(3-fluorophenyl)hept-6-ene-1,2,3,4,5,6-hexol?
The IUPAC name of (2R,3R,4S,5R)-7-(3-fluorophenyl)hept-6-ene-1,2,3,4,5,6-hexol (CID 67655327) is (2R,3R,4S,5R)-7-(3-fluorophenyl)hept-6-ene-1,2,3,4,5,6-hexol.
What is the SMILES notation for (2R,3R,4S,5R)-7-(3-fluorophenyl)hept-6-ene-1,2,3,4,5,6-hexol?
The canonical SMILES for (2R,3R,4S,5R)-7-(3-fluorophenyl)hept-6-ene-1,2,3,4,5,6-hexol is OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=Cc1cccc(F)c1.
What is the InChIKey of (2R,3R,4S,5R)-7-(3-fluorophenyl)hept-6-ene-1,2,3,4,5,6-hexol?
The InChIKey is JSRAITUAGKVUKD-YVECIDJPSA-N. The full InChI is InChI=1S/C13H17FO6/c14-8-3-1-2-7(4-8)5-9(16)11(18)13(20)12(19)10(17)6-15/h1-5,10-13,15-20H,6H2/t10-,11+,12-,13-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-7-(3-fluorophenyl)hept-6-ene-1,2,3,4,5,6-hexol?
(2R,3R,4S,5R)-7-(3-fluorophenyl)hept-6-ene-1,2,3,4,5,6-hexol has a molecular weight of 288.27 g/mol, XLogP of -0.84, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-7-(3-fluorophenyl)hept-6-ene-1,2,3,4,5,6-hexol is sourced from PubChem (CID 67655327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).