(3S,4S,5S,6R)-1,8-bis(4-fluoro-3-methylphenyl)octa-1,7-diene-2,3,4,5,6,7-hexol

C22H24F2O6 — CID 69363774

IUPAC(3S,4S,5S,6R)-1,8-bis(4-fluoro-3-methylphenyl)octa-1,7-diene-2,3,4,5,6,7-hexol
SMILESCc1cc(C=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=Cc2ccc(F)c(C)c2)ccc1F
InChIInChI=1S/C22H24F2O6/c1-11-7-13(3-5-15(11)23)9-17(25)19(27)21(29)22(30)20(28)18(26)10-14-4-6-16(24)12(2)8-14/h3-10,19-22,25-30H,1-2H3/t19-,20+,21-,22-/m1/s1
InChIKeyAKJQARKNRNMRSY-CIAFKFPVSA-N
MW422.42 g/mol
LogP2.52
Rot. Bonds7

About (3S,4S,5S,6R)-1,8-bis(4-fluoro-3-methylphenyl)octa-1,7-diene-2,3,4,5,6,7-hexol

(3S,4S,5S,6R)-1,8-bis(4-fluoro-3-methylphenyl)octa-1,7-diene-2,3,4,5,6,7-hexol (PubChem CID 69363774) has the molecular formula C22H24F2O6 and a molecular weight of 422.42 g/mol. Its IUPAC name is (3S,4S,5S,6R)-1,8-bis(4-fluoro-3-methylphenyl)octa-1,7-diene-2,3,4,5,6,7-hexol.

Molecular Properties

Compound Name(3S,4S,5S,6R)-1,8-bis(4-fluoro-3-methylphenyl)octa-1,7-diene-2,3,4,5,6,7-hexol
PubChem CID69363774
Molecular FormulaC22H24F2O6
Molecular Weight422.42 g/mol
Exact Mass422.15
IUPAC Name(3S,4S,5S,6R)-1,8-bis(4-fluoro-3-methylphenyl)octa-1,7-diene-2,3,4,5,6,7-hexol
SMILESCc1cc(C=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=Cc2ccc(F)c(C)c2)ccc1F
InChIInChI=1S/C22H24F2O6/c1-11-7-13(3-5-15(11)23)9-17(25)19(27)21(29)22(30)20(28)18(26)10-14-4-6-16(24)12(2)8-14/h3-10,19-22,25-30H,1-2H3/t19-,20+,21-,22-/m1/s1
InChIKeyAKJQARKNRNMRSY-CIAFKFPVSA-N
XLogP2.52
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.42
LogP ≤ 52.52
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 (3S,4S,5S,6R)-1,8-bis(4-fluoro-3-methylphenyl)octa-1,7-diene-2,3,4,5,6,7-hexol?
The IUPAC name of (3S,4S,5S,6R)-1,8-bis(4-fluoro-3-methylphenyl)octa-1,7-diene-2,3,4,5,6,7-hexol (CID 69363774) is (3S,4S,5S,6R)-1,8-bis(4-fluoro-3-methylphenyl)octa-1,7-diene-2,3,4,5,6,7-hexol.
What is the SMILES notation for (3S,4S,5S,6R)-1,8-bis(4-fluoro-3-methylphenyl)octa-1,7-diene-2,3,4,5,6,7-hexol?
The canonical SMILES for (3S,4S,5S,6R)-1,8-bis(4-fluoro-3-methylphenyl)octa-1,7-diene-2,3,4,5,6,7-hexol is Cc1cc(C=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=Cc2ccc(F)c(C)c2)ccc1F.
What is the InChIKey of (3S,4S,5S,6R)-1,8-bis(4-fluoro-3-methylphenyl)octa-1,7-diene-2,3,4,5,6,7-hexol?
The InChIKey is AKJQARKNRNMRSY-CIAFKFPVSA-N. The full InChI is InChI=1S/C22H24F2O6/c1-11-7-13(3-5-15(11)23)9-17(25)19(27)21(29)22(30)20(28)18(26)10-14-4-6-16(24)12(2)8-14/h3-10,19-22,25-30H,1-2H3/t19-,20+,21-,22-/m1/s1.
What are the key properties of (3S,4S,5S,6R)-1,8-bis(4-fluoro-3-methylphenyl)octa-1,7-diene-2,3,4,5,6,7-hexol?
(3S,4S,5S,6R)-1,8-bis(4-fluoro-3-methylphenyl)octa-1,7-diene-2,3,4,5,6,7-hexol has a molecular weight of 422.42 g/mol, XLogP of 2.52, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5S,6R)-1,8-bis(4-fluoro-3-methylphenyl)octa-1,7-diene-2,3,4,5,6,7-hexol is sourced from PubChem (CID 69363774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).