(4S)-1-(5-fluoro-2-methoxyphenyl)oct-7-en-4-ol

C15H21FO2 — CID 129368321

IUPAC(4S)-1-(5-fluoro-2-methoxyphenyl)oct-7-en-4-ol
SMILESC=CCC[C@@H](O)CCCc1cc(F)ccc1OC
InChIInChI=1S/C15H21FO2/c1-3-4-7-14(17)8-5-6-12-11-13(16)9-10-15(12)18-2/h3,9-11,14,17H,1,4-8H2,2H3/t14-/m1/s1
InChIKeyFFBBRGORNUZOIW-CQSZACIVSA-N
MW252.33 g/mol
LogP3.48
Rot. Bonds8

About (4S)-1-(5-fluoro-2-methoxyphenyl)oct-7-en-4-ol

(4S)-1-(5-fluoro-2-methoxyphenyl)oct-7-en-4-ol (PubChem CID 129368321) has the molecular formula C15H21FO2 and a molecular weight of 252.33 g/mol. Its IUPAC name is (4S)-1-(5-fluoro-2-methoxyphenyl)oct-7-en-4-ol.

Molecular Properties

Compound Name(4S)-1-(5-fluoro-2-methoxyphenyl)oct-7-en-4-ol
PubChem CID129368321
Molecular FormulaC15H21FO2
Molecular Weight252.33 g/mol
Exact Mass252.15
IUPAC Name(4S)-1-(5-fluoro-2-methoxyphenyl)oct-7-en-4-ol
SMILESC=CCC[C@@H](O)CCCc1cc(F)ccc1OC
InChIInChI=1S/C15H21FO2/c1-3-4-7-14(17)8-5-6-12-11-13(16)9-10-15(12)18-2/h3,9-11,14,17H,1,4-8H2,2H3/t14-/m1/s1
InChIKeyFFBBRGORNUZOIW-CQSZACIVSA-N
XLogP3.48
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-(5-fluoro-2-methoxyphenyl)oct-7-en-4-ol?
The IUPAC name of (4S)-1-(5-fluoro-2-methoxyphenyl)oct-7-en-4-ol (CID 129368321) is (4S)-1-(5-fluoro-2-methoxyphenyl)oct-7-en-4-ol.
What is the SMILES notation for (4S)-1-(5-fluoro-2-methoxyphenyl)oct-7-en-4-ol?
The canonical SMILES for (4S)-1-(5-fluoro-2-methoxyphenyl)oct-7-en-4-ol is C=CCC[C@@H](O)CCCc1cc(F)ccc1OC.
What is the InChIKey of (4S)-1-(5-fluoro-2-methoxyphenyl)oct-7-en-4-ol?
The InChIKey is FFBBRGORNUZOIW-CQSZACIVSA-N. The full InChI is InChI=1S/C15H21FO2/c1-3-4-7-14(17)8-5-6-12-11-13(16)9-10-15(12)18-2/h3,9-11,14,17H,1,4-8H2,2H3/t14-/m1/s1.
What are the key properties of (4S)-1-(5-fluoro-2-methoxyphenyl)oct-7-en-4-ol?
(4S)-1-(5-fluoro-2-methoxyphenyl)oct-7-en-4-ol has a molecular weight of 252.33 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(5-fluoro-2-methoxyphenyl)oct-7-en-4-ol is sourced from PubChem (CID 129368321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).