(E,2S,3S)-2-benzyl-4,5-diiodo-5-phenylpent-4-ene-1,3-diol

C18H18I2O2 — CID 139042598

IUPAC(E,2S,3S)-2-benzyl-4,5-diiodo-5-phenylpent-4-ene-1,3-diol
SMILESOC[C@H](Cc1ccccc1)[C@H](O)/C(I)=C(\I)c1ccccc1
InChIInChI=1S/C18H18I2O2/c19-16(14-9-5-2-6-10-14)17(20)18(22)15(12-21)11-13-7-3-1-4-8-13/h1-10,15,18,21-22H,11-12H2/b17-16+/t15-,18-/m0/s1
InChIKeyPQJHNTRWESVFIX-OOXVJCJASA-N
MW520.15 g/mol
LogP4.44
Rot. Bonds6

About (E,2S,3S)-2-benzyl-4,5-diiodo-5-phenylpent-4-ene-1,3-diol

(E,2S,3S)-2-benzyl-4,5-diiodo-5-phenylpent-4-ene-1,3-diol (PubChem CID 139042598) has the molecular formula C18H18I2O2 and a molecular weight of 520.15 g/mol. Its IUPAC name is (E,2S,3S)-2-benzyl-4,5-diiodo-5-phenylpent-4-ene-1,3-diol.

Molecular Properties

Compound Name(E,2S,3S)-2-benzyl-4,5-diiodo-5-phenylpent-4-ene-1,3-diol
PubChem CID139042598
Molecular FormulaC18H18I2O2
Molecular Weight520.15 g/mol
Exact Mass519.94
IUPAC Name(E,2S,3S)-2-benzyl-4,5-diiodo-5-phenylpent-4-ene-1,3-diol
SMILESOC[C@H](Cc1ccccc1)[C@H](O)/C(I)=C(\I)c1ccccc1
InChIInChI=1S/C18H18I2O2/c19-16(14-9-5-2-6-10-14)17(20)18(22)15(12-21)11-13-7-3-1-4-8-13/h1-10,15,18,21-22H,11-12H2/b17-16+/t15-,18-/m0/s1
InChIKeyPQJHNTRWESVFIX-OOXVJCJASA-N
XLogP4.44
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.15
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 13198346
(2R)-2-benzyl-3-methylpentan-1-ol
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2,3-dibenzylpentane-1,4-diol
CID 86084378
(1-hydroxy-1-oxonio-3-phenylpropan-2-yl)oxidanium
CID 100992087
(2S,3S,4S,5S)-7-phenylheptane-1,2,3,4,5,6-hexol
CID 159388961
(2S,3R)-3-amino-4-phenylbutane-1,2-diol
CID 11789833
[3-(benzoyloxymethyl)-2-benzyl-4-phenylbutyl] benzoate
CID 141068150
(1R)-1,2-diphenylethanol
CID 1379022
(1R)-1-fluoro-2-phenylethanol
CID 163366132
(2-benzyl-3-methylbutyl)benzene
CID 22277918
1,6-diphenylhexane-2,5-diol
CID 15072586
(1R,2S)-2-benzyl-1-(4-bromo-2-fluorophenyl)propane-1,3-diol
CID 57112909

Frequently Asked Questions

What is the IUPAC name of (E,2S,3S)-2-benzyl-4,5-diiodo-5-phenylpent-4-ene-1,3-diol?
The IUPAC name of (E,2S,3S)-2-benzyl-4,5-diiodo-5-phenylpent-4-ene-1,3-diol (CID 139042598) is (E,2S,3S)-2-benzyl-4,5-diiodo-5-phenylpent-4-ene-1,3-diol.
What is the SMILES notation for (E,2S,3S)-2-benzyl-4,5-diiodo-5-phenylpent-4-ene-1,3-diol?
The canonical SMILES for (E,2S,3S)-2-benzyl-4,5-diiodo-5-phenylpent-4-ene-1,3-diol is OC[C@H](Cc1ccccc1)[C@H](O)/C(I)=C(\I)c1ccccc1.
What is the InChIKey of (E,2S,3S)-2-benzyl-4,5-diiodo-5-phenylpent-4-ene-1,3-diol?
The InChIKey is PQJHNTRWESVFIX-OOXVJCJASA-N. The full InChI is InChI=1S/C18H18I2O2/c19-16(14-9-5-2-6-10-14)17(20)18(22)15(12-21)11-13-7-3-1-4-8-13/h1-10,15,18,21-22H,11-12H2/b17-16+/t15-,18-/m0/s1.
What are the key properties of (E,2S,3S)-2-benzyl-4,5-diiodo-5-phenylpent-4-ene-1,3-diol?
(E,2S,3S)-2-benzyl-4,5-diiodo-5-phenylpent-4-ene-1,3-diol has a molecular weight of 520.15 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3S)-2-benzyl-4,5-diiodo-5-phenylpent-4-ene-1,3-diol is sourced from PubChem (CID 139042598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).