(2R,3R,12R)-13-(4-fluorophenoxy)tridecane-2,3,12-triol

C19H31FO4 — CID 141205651

IUPAC(2R,3R,12R)-13-(4-fluorophenoxy)tridecane-2,3,12-triol
SMILESC[C@@H](O)[C@H](O)CCCCCCCC[C@@H](O)COc1ccc(F)cc1
InChIInChI=1S/C19H31FO4/c1-15(21)19(23)9-7-5-3-2-4-6-8-17(22)14-24-18-12-10-16(20)11-13-18/h10-13,15,17,19,21-23H,2-9,14H2,1H3/t15-,17-,19-/m1/s1
InChIKeyDIAFMACWIKVSOZ-SZVBFZGTSA-N
MW342.45 g/mol
LogP3.43
Rot. Bonds13

About (2R,3R,12R)-13-(4-fluorophenoxy)tridecane-2,3,12-triol

(2R,3R,12R)-13-(4-fluorophenoxy)tridecane-2,3,12-triol (PubChem CID 141205651) has the molecular formula C19H31FO4 and a molecular weight of 342.45 g/mol. Its IUPAC name is (2R,3R,12R)-13-(4-fluorophenoxy)tridecane-2,3,12-triol.

Molecular Properties

Compound Name(2R,3R,12R)-13-(4-fluorophenoxy)tridecane-2,3,12-triol
PubChem CID141205651
Molecular FormulaC19H31FO4
Molecular Weight342.45 g/mol
Exact Mass342.22
IUPAC Name(2R,3R,12R)-13-(4-fluorophenoxy)tridecane-2,3,12-triol
SMILESC[C@@H](O)[C@H](O)CCCCCCCC[C@@H](O)COc1ccc(F)cc1
InChIInChI=1S/C19H31FO4/c1-15(21)19(23)9-7-5-3-2-4-6-8-17(22)14-24-18-12-10-16(20)11-13-18/h10-13,15,17,19,21-23H,2-9,14H2,1H3/t15-,17-,19-/m1/s1
InChIKeyDIAFMACWIKVSOZ-SZVBFZGTSA-N
XLogP3.43
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis(4-fluorophenoxy)propan-2-ol
CID 109412822
1-(4-fluorophenoxy)-4-methylpentan-2-ol
CID 117241745
1-(4-fluorophenoxy)-3-methoxypropan-2-ol
CID 86691234
(8R,12S)-13-(4-fluorophenoxy)-12-hydroxy-8-methylsulfonyltridecanoic acid
CID 129387928
1-(4-methoxyphenoxy)tetradecan-2-ol
CID 59993706
1-(4-butan-2-ylphenoxy)decan-2-ol
CID 23396711
1-phenoxytetradecan-2-ol
CID 11609222
(2S)-5-(benzenesulfonyl)-1-(4-fluorophenoxy)hexan-2-ol
CID 59048736
1-(4-fluorophenoxy)-3-(1-hydroxypropan-2-ylamino)propan-2-ol
CID 60909045
14-phenoxytetradecane-1,13-diol
CID 123918890
4-(4-fluorophenoxy)-3-hydroxybutanoic acid
CID 22564574
1-phenoxyheptan-2-ol
CID 12731443

Frequently Asked Questions

What is the IUPAC name of (2R,3R,12R)-13-(4-fluorophenoxy)tridecane-2,3,12-triol?
The IUPAC name of (2R,3R,12R)-13-(4-fluorophenoxy)tridecane-2,3,12-triol (CID 141205651) is (2R,3R,12R)-13-(4-fluorophenoxy)tridecane-2,3,12-triol.
What is the SMILES notation for (2R,3R,12R)-13-(4-fluorophenoxy)tridecane-2,3,12-triol?
The canonical SMILES for (2R,3R,12R)-13-(4-fluorophenoxy)tridecane-2,3,12-triol is C[C@@H](O)[C@H](O)CCCCCCCC[C@@H](O)COc1ccc(F)cc1.
What is the InChIKey of (2R,3R,12R)-13-(4-fluorophenoxy)tridecane-2,3,12-triol?
The InChIKey is DIAFMACWIKVSOZ-SZVBFZGTSA-N. The full InChI is InChI=1S/C19H31FO4/c1-15(21)19(23)9-7-5-3-2-4-6-8-17(22)14-24-18-12-10-16(20)11-13-18/h10-13,15,17,19,21-23H,2-9,14H2,1H3/t15-,17-,19-/m1/s1.
What are the key properties of (2R,3R,12R)-13-(4-fluorophenoxy)tridecane-2,3,12-triol?
(2R,3R,12R)-13-(4-fluorophenoxy)tridecane-2,3,12-triol has a molecular weight of 342.45 g/mol, XLogP of 3.43, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,12R)-13-(4-fluorophenoxy)tridecane-2,3,12-triol is sourced from PubChem (CID 141205651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).