(2R,3R,4S,5S)-5-fluoro-7-phenylhept-6-ene-1,2,3,4,5,6-hexol

C13H17FO6 — CID 142660532

IUPAC(2R,3R,4S,5S)-5-fluoro-7-phenylhept-6-ene-1,2,3,4,5,6-hexol
SMILESOC[C@@H](O)[C@@H](O)[C@H](O)[C@](O)(F)C(O)=Cc1ccccc1
InChIInChI=1S/C13H17FO6/c14-13(20,12(19)11(18)9(16)7-15)10(17)6-8-4-2-1-3-5-8/h1-6,9,11-12,15-20H,7H2/t9-,11-,12+,13+/m1/s1
InChIKeyQUXMJDFQYRLRFU-XEZLXBQYSA-N
MW288.27 g/mol
LogP-0.68
Rot. Bonds6

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

(2R,3R,4S,5S)-5-fluoro-7-phenylhept-6-ene-1,2,3,4,5,6-hexol (PubChem CID 142660532) has the molecular formula C13H17FO6 and a molecular weight of 288.27 g/mol. Its IUPAC name is (2R,3R,4S,5S)-5-fluoro-7-phenylhept-6-ene-1,2,3,4,5,6-hexol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-5-fluoro-7-phenylhept-6-ene-1,2,3,4,5,6-hexol
PubChem CID142660532
Molecular FormulaC13H17FO6
Molecular Weight288.27 g/mol
Exact Mass288.10
IUPAC Name(2R,3R,4S,5S)-5-fluoro-7-phenylhept-6-ene-1,2,3,4,5,6-hexol
SMILESOC[C@@H](O)[C@@H](O)[C@H](O)[C@](O)(F)C(O)=Cc1ccccc1
InChIInChI=1S/C13H17FO6/c14-13(20,12(19)11(18)9(16)7-15)10(17)6-8-4-2-1-3-5-8/h1-6,9,11-12,15-20H,7H2/t9-,11-,12+,13+/m1/s1
InChIKeyQUXMJDFQYRLRFU-XEZLXBQYSA-N
XLogP-0.68
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 ≤ 5-0.68
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,5S)-5-fluoro-7-phenylhept-6-ene-1,2,3,4,5,6-hexol?
The IUPAC name of (2R,3R,4S,5S)-5-fluoro-7-phenylhept-6-ene-1,2,3,4,5,6-hexol (CID 142660532) is (2R,3R,4S,5S)-5-fluoro-7-phenylhept-6-ene-1,2,3,4,5,6-hexol.
What is the SMILES notation for (2R,3R,4S,5S)-5-fluoro-7-phenylhept-6-ene-1,2,3,4,5,6-hexol?
The canonical SMILES for (2R,3R,4S,5S)-5-fluoro-7-phenylhept-6-ene-1,2,3,4,5,6-hexol is OC[C@@H](O)[C@@H](O)[C@H](O)[C@](O)(F)C(O)=Cc1ccccc1.
What is the InChIKey of (2R,3R,4S,5S)-5-fluoro-7-phenylhept-6-ene-1,2,3,4,5,6-hexol?
The InChIKey is QUXMJDFQYRLRFU-XEZLXBQYSA-N. The full InChI is InChI=1S/C13H17FO6/c14-13(20,12(19)11(18)9(16)7-15)10(17)6-8-4-2-1-3-5-8/h1-6,9,11-12,15-20H,7H2/t9-,11-,12+,13+/m1/s1.
What are the key properties of (2R,3R,4S,5S)-5-fluoro-7-phenylhept-6-ene-1,2,3,4,5,6-hexol?
(2R,3R,4S,5S)-5-fluoro-7-phenylhept-6-ene-1,2,3,4,5,6-hexol has a molecular weight of 288.27 g/mol, XLogP of -0.68, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-5-fluoro-7-phenylhept-6-ene-1,2,3,4,5,6-hexol is sourced from PubChem (CID 142660532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).