(2S,3R,4R,5R)-4,6-bis[(4-fluorophenyl)methyl]oct-7-ene-1,2,3,4,5,6-hexol

C22H26F2O6 — CID 141460146

IUPAC(2S,3R,4R,5R)-4,6-bis[(4-fluorophenyl)methyl]oct-7-ene-1,2,3,4,5,6-hexol
SMILESC=CC(O)(Cc1ccc(F)cc1)[C@@H](O)[C@@](O)(Cc1ccc(F)cc1)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C22H26F2O6/c1-2-21(29,11-14-3-7-16(23)8-4-14)20(28)22(30,19(27)18(26)13-25)12-15-5-9-17(24)10-6-15/h2-10,18-20,25-30H,1,11-13H2/t18-,19+,20+,21?,22+/m0/s1
InChIKeyCMGKMOPFCMROPO-PZOCDLFKSA-N
MW424.44 g/mol
LogP0.47
Rot. Bonds10

About (2S,3R,4R,5R)-4,6-bis[(4-fluorophenyl)methyl]oct-7-ene-1,2,3,4,5,6-hexol

(2S,3R,4R,5R)-4,6-bis[(4-fluorophenyl)methyl]oct-7-ene-1,2,3,4,5,6-hexol (PubChem CID 141460146) has the molecular formula C22H26F2O6 and a molecular weight of 424.44 g/mol. Its IUPAC name is (2S,3R,4R,5R)-4,6-bis[(4-fluorophenyl)methyl]oct-7-ene-1,2,3,4,5,6-hexol.

Molecular Properties

Compound Name(2S,3R,4R,5R)-4,6-bis[(4-fluorophenyl)methyl]oct-7-ene-1,2,3,4,5,6-hexol
PubChem CID141460146
Molecular FormulaC22H26F2O6
Molecular Weight424.44 g/mol
Exact Mass424.17
IUPAC Name(2S,3R,4R,5R)-4,6-bis[(4-fluorophenyl)methyl]oct-7-ene-1,2,3,4,5,6-hexol
SMILESC=CC(O)(Cc1ccc(F)cc1)[C@@H](O)[C@@](O)(Cc1ccc(F)cc1)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C22H26F2O6/c1-2-21(29,11-14-3-7-16(23)8-4-14)20(28)22(30,19(27)18(26)13-25)12-15-5-9-17(24)10-6-15/h2-10,18-20,25-30H,1,11-13H2/t18-,19+,20+,21?,22+/m0/s1
InChIKeyCMGKMOPFCMROPO-PZOCDLFKSA-N
XLogP0.47
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.44
LogP ≤ 50.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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 (2S,3R,4R,5R)-4,6-bis[(4-fluorophenyl)methyl]oct-7-ene-1,2,3,4,5,6-hexol?
The IUPAC name of (2S,3R,4R,5R)-4,6-bis[(4-fluorophenyl)methyl]oct-7-ene-1,2,3,4,5,6-hexol (CID 141460146) is (2S,3R,4R,5R)-4,6-bis[(4-fluorophenyl)methyl]oct-7-ene-1,2,3,4,5,6-hexol.
What is the SMILES notation for (2S,3R,4R,5R)-4,6-bis[(4-fluorophenyl)methyl]oct-7-ene-1,2,3,4,5,6-hexol?
The canonical SMILES for (2S,3R,4R,5R)-4,6-bis[(4-fluorophenyl)methyl]oct-7-ene-1,2,3,4,5,6-hexol is C=CC(O)(Cc1ccc(F)cc1)[C@@H](O)[C@@](O)(Cc1ccc(F)cc1)[C@H](O)[C@@H](O)CO.
What is the InChIKey of (2S,3R,4R,5R)-4,6-bis[(4-fluorophenyl)methyl]oct-7-ene-1,2,3,4,5,6-hexol?
The InChIKey is CMGKMOPFCMROPO-PZOCDLFKSA-N. The full InChI is InChI=1S/C22H26F2O6/c1-2-21(29,11-14-3-7-16(23)8-4-14)20(28)22(30,19(27)18(26)13-25)12-15-5-9-17(24)10-6-15/h2-10,18-20,25-30H,1,11-13H2/t18-,19+,20+,21?,22+/m0/s1.
What are the key properties of (2S,3R,4R,5R)-4,6-bis[(4-fluorophenyl)methyl]oct-7-ene-1,2,3,4,5,6-hexol?
(2S,3R,4R,5R)-4,6-bis[(4-fluorophenyl)methyl]oct-7-ene-1,2,3,4,5,6-hexol has a molecular weight of 424.44 g/mol, XLogP of 0.47, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R)-4,6-bis[(4-fluorophenyl)methyl]oct-7-ene-1,2,3,4,5,6-hexol is sourced from PubChem (CID 141460146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).