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

C20H20F2O6 — CID 67463594

IUPAC(3S,4S,5S,6R)-1,8-bis(3-fluorophenyl)octa-1,7-diene-2,3,4,5,6,7-hexol
SMILESOC(=Cc1cccc(F)c1)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=Cc1cccc(F)c1
InChIInChI=1S/C20H20F2O6/c21-13-5-1-3-11(7-13)9-15(23)17(25)19(27)20(28)18(26)16(24)10-12-4-2-6-14(22)8-12/h1-10,17-20,23-28H/t17-,18+,19-,20-/m1/s1
InChIKeyQDVHCPXTSYHCAK-IYWMVGAKSA-N
MW394.37 g/mol
LogP1.91
Rot. Bonds7

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

(3S,4S,5S,6R)-1,8-bis(3-fluorophenyl)octa-1,7-diene-2,3,4,5,6,7-hexol (PubChem CID 67463594) has the molecular formula C20H20F2O6 and a molecular weight of 394.37 g/mol. Its IUPAC name is (3S,4S,5S,6R)-1,8-bis(3-fluorophenyl)octa-1,7-diene-2,3,4,5,6,7-hexol.

Molecular Properties

Compound Name(3S,4S,5S,6R)-1,8-bis(3-fluorophenyl)octa-1,7-diene-2,3,4,5,6,7-hexol
PubChem CID67463594
Molecular FormulaC20H20F2O6
Molecular Weight394.37 g/mol
Exact Mass394.12
IUPAC Name(3S,4S,5S,6R)-1,8-bis(3-fluorophenyl)octa-1,7-diene-2,3,4,5,6,7-hexol
SMILESOC(=Cc1cccc(F)c1)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=Cc1cccc(F)c1
InChIInChI=1S/C20H20F2O6/c21-13-5-1-3-11(7-13)9-15(23)17(25)19(27)20(28)18(26)16(24)10-12-4-2-6-14(22)8-12/h1-10,17-20,23-28H/t17-,18+,19-,20-/m1/s1
InChIKeyQDVHCPXTSYHCAK-IYWMVGAKSA-N
XLogP1.91
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.37
LogP ≤ 51.91
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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Related Compounds

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CID 69363774
1-fluoro-3-[(E)-2,3,3,3-tetrafluoroprop-1-enyl]benzene
CID 165485333
(Z)-3-(3-fluorophenyl)-2-methylprop-2-enoic acid
CID 131513172
(Z)-3-(3-fluorophenyl)-2-(4-fluorophenyl)prop-2-enoic acid
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(2Z)-2-[(3-fluorophenyl)methylidene]-3,3-dimethylbutanoic acid
CID 87902667
(Z)-3-(3-fluorophenyl)-2-methylprop-2-enamide
CID 143272339
(E)-1,3-bis(3-fluorophenyl)prop-2-en-1-ol
CID 56837935
(Z)-3-(3-fluorophenyl)-2-(4-hydroxyphenyl)prop-2-enoic acid
CID 83952465
5-[(E)-1-(3-fluorophenyl)prop-1-en-2-yl]benzene-1,3-diol
CID 44563808
1-fluoro-3-(2-nitroprop-1-enyl)benzene
CID 74315808
(Z,2S,3R,4R,5R)-7-(3,4-dimethylphenyl)hept-6-ene-1,2,3,4,5,6-hexol
CID 140610438
(Z)-3-(3-fluorophenyl)-2-(4-methylphenyl)prop-2-enoic acid
CID 83952437

Frequently Asked Questions

What is the IUPAC name of (3S,4S,5S,6R)-1,8-bis(3-fluorophenyl)octa-1,7-diene-2,3,4,5,6,7-hexol?
The IUPAC name of (3S,4S,5S,6R)-1,8-bis(3-fluorophenyl)octa-1,7-diene-2,3,4,5,6,7-hexol (CID 67463594) is (3S,4S,5S,6R)-1,8-bis(3-fluorophenyl)octa-1,7-diene-2,3,4,5,6,7-hexol.
What is the SMILES notation for (3S,4S,5S,6R)-1,8-bis(3-fluorophenyl)octa-1,7-diene-2,3,4,5,6,7-hexol?
The canonical SMILES for (3S,4S,5S,6R)-1,8-bis(3-fluorophenyl)octa-1,7-diene-2,3,4,5,6,7-hexol is OC(=Cc1cccc(F)c1)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=Cc1cccc(F)c1.
What is the InChIKey of (3S,4S,5S,6R)-1,8-bis(3-fluorophenyl)octa-1,7-diene-2,3,4,5,6,7-hexol?
The InChIKey is QDVHCPXTSYHCAK-IYWMVGAKSA-N. The full InChI is InChI=1S/C20H20F2O6/c21-13-5-1-3-11(7-13)9-15(23)17(25)19(27)20(28)18(26)16(24)10-12-4-2-6-14(22)8-12/h1-10,17-20,23-28H/t17-,18+,19-,20-/m1/s1.
What are the key properties of (3S,4S,5S,6R)-1,8-bis(3-fluorophenyl)octa-1,7-diene-2,3,4,5,6,7-hexol?
(3S,4S,5S,6R)-1,8-bis(3-fluorophenyl)octa-1,7-diene-2,3,4,5,6,7-hexol has a molecular weight of 394.37 g/mol, XLogP of 1.91, 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(3-fluorophenyl)octa-1,7-diene-2,3,4,5,6,7-hexol is sourced from PubChem (CID 67463594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).