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

C20H18Cl4O6 — CID 67020547

IUPAC(3S,4S,5S,6R)-1,8-bis(3,4-dichlorophenyl)octa-1,7-diene-2,3,4,5,6,7-hexol
SMILESOC(=Cc1ccc(Cl)c(Cl)c1)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H18Cl4O6/c21-11-3-1-9(5-13(11)23)7-15(25)17(27)19(29)20(30)18(28)16(26)8-10-2-4-12(22)14(24)6-10/h1-8,17-20,25-30H/t17-,18+,19-,20-/m1/s1
InChIKeySONZVMBIAGVDAT-IYWMVGAKSA-N
MW496.17 g/mol
LogP4.24
Rot. Bonds7

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

(3S,4S,5S,6R)-1,8-bis(3,4-dichlorophenyl)octa-1,7-diene-2,3,4,5,6,7-hexol (PubChem CID 67020547) has the molecular formula C20H18Cl4O6 and a molecular weight of 496.17 g/mol. Its IUPAC name is (3S,4S,5S,6R)-1,8-bis(3,4-dichlorophenyl)octa-1,7-diene-2,3,4,5,6,7-hexol.

Molecular Properties

Compound Name(3S,4S,5S,6R)-1,8-bis(3,4-dichlorophenyl)octa-1,7-diene-2,3,4,5,6,7-hexol
PubChem CID67020547
Molecular FormulaC20H18Cl4O6
Molecular Weight496.17 g/mol
Exact Mass493.99
IUPAC Name(3S,4S,5S,6R)-1,8-bis(3,4-dichlorophenyl)octa-1,7-diene-2,3,4,5,6,7-hexol
SMILESOC(=Cc1ccc(Cl)c(Cl)c1)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H18Cl4O6/c21-11-3-1-9(5-13(11)23)7-15(25)17(27)19(29)20(30)18(28)16(26)8-10-2-4-12(22)14(24)6-10/h1-8,17-20,25-30H/t17-,18+,19-,20-/m1/s1
InChIKeySONZVMBIAGVDAT-IYWMVGAKSA-N
XLogP4.24
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.17
LogP ≤ 54.24
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(3,4-dichlorophenyl)octa-1,7-diene-2,3,4,5,6,7-hexol?
The IUPAC name of (3S,4S,5S,6R)-1,8-bis(3,4-dichlorophenyl)octa-1,7-diene-2,3,4,5,6,7-hexol (CID 67020547) is (3S,4S,5S,6R)-1,8-bis(3,4-dichlorophenyl)octa-1,7-diene-2,3,4,5,6,7-hexol.
What is the SMILES notation for (3S,4S,5S,6R)-1,8-bis(3,4-dichlorophenyl)octa-1,7-diene-2,3,4,5,6,7-hexol?
The canonical SMILES for (3S,4S,5S,6R)-1,8-bis(3,4-dichlorophenyl)octa-1,7-diene-2,3,4,5,6,7-hexol is OC(=Cc1ccc(Cl)c(Cl)c1)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (3S,4S,5S,6R)-1,8-bis(3,4-dichlorophenyl)octa-1,7-diene-2,3,4,5,6,7-hexol?
The InChIKey is SONZVMBIAGVDAT-IYWMVGAKSA-N. The full InChI is InChI=1S/C20H18Cl4O6/c21-11-3-1-9(5-13(11)23)7-15(25)17(27)19(29)20(30)18(28)16(26)8-10-2-4-12(22)14(24)6-10/h1-8,17-20,25-30H/t17-,18+,19-,20-/m1/s1.
What are the key properties of (3S,4S,5S,6R)-1,8-bis(3,4-dichlorophenyl)octa-1,7-diene-2,3,4,5,6,7-hexol?
(3S,4S,5S,6R)-1,8-bis(3,4-dichlorophenyl)octa-1,7-diene-2,3,4,5,6,7-hexol has a molecular weight of 496.17 g/mol, XLogP of 4.24, 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(3,4-dichlorophenyl)octa-1,7-diene-2,3,4,5,6,7-hexol is sourced from PubChem (CID 67020547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).