(4R,5S)-4-[(E,5S)-3-fluoro-5,6-dimethylhept-3-en-2-yl]-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolane

C16H28FIO2 — CID 89274254

IUPAC(4R,5S)-4-[(E,5S)-3-fluoro-5,6-dimethylhept-3-en-2-yl]-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolane
SMILESCC(C)[C@H](C)/C=C(/F)C(C)[C@H]1OC(C)(C)O[C@H]1CCI
InChIInChI=1S/C16H28FIO2/c1-10(2)11(3)9-13(17)12(4)15-14(7-8-18)19-16(5,6)20-15/h9-12,14-15H,7-8H2,1-6H3/b13-9+/t11-,12?,14+,15-/m1/s1
InChIKeyVVYSLKJSXKGKQY-HPUNZGODSA-N
MW398.30 g/mol
LogP5.11
Rot. Bonds6

About (4R,5S)-4-[(E,5S)-3-fluoro-5,6-dimethylhept-3-en-2-yl]-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolane

(4R,5S)-4-[(E,5S)-3-fluoro-5,6-dimethylhept-3-en-2-yl]-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolane (PubChem CID 89274254) has the molecular formula C16H28FIO2 and a molecular weight of 398.30 g/mol. Its IUPAC name is (4R,5S)-4-[(E,5S)-3-fluoro-5,6-dimethylhept-3-en-2-yl]-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name(4R,5S)-4-[(E,5S)-3-fluoro-5,6-dimethylhept-3-en-2-yl]-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolane
PubChem CID89274254
Molecular FormulaC16H28FIO2
Molecular Weight398.30 g/mol
Exact Mass398.11
IUPAC Name(4R,5S)-4-[(E,5S)-3-fluoro-5,6-dimethylhept-3-en-2-yl]-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolane
SMILESCC(C)[C@H](C)/C=C(/F)C(C)[C@H]1OC(C)(C)O[C@H]1CCI
InChIInChI=1S/C16H28FIO2/c1-10(2)11(3)9-13(17)12(4)15-14(7-8-18)19-16(5,6)20-15/h9-12,14-15H,7-8H2,1-6H3/b13-9+/t11-,12?,14+,15-/m1/s1
InChIKeyVVYSLKJSXKGKQY-HPUNZGODSA-N
XLogP5.11
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.30
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4R,5S)-4-[(E,5S)-3-fluoro-5,6-dimethylhept-3-en-2-yl]-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-[(E,5S)-3-fluoro-5,6-dimethylhept-3-en-2-yl]-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of (4R,5S)-4-[(E,5S)-3-fluoro-5,6-dimethylhept-3-en-2-yl]-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolane (CID 89274254) is (4R,5S)-4-[(E,5S)-3-fluoro-5,6-dimethylhept-3-en-2-yl]-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for (4R,5S)-4-[(E,5S)-3-fluoro-5,6-dimethylhept-3-en-2-yl]-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for (4R,5S)-4-[(E,5S)-3-fluoro-5,6-dimethylhept-3-en-2-yl]-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolane is CC(C)[C@H](C)/C=C(/F)C(C)[C@H]1OC(C)(C)O[C@H]1CCI.
What is the InChIKey of (4R,5S)-4-[(E,5S)-3-fluoro-5,6-dimethylhept-3-en-2-yl]-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolane?
The InChIKey is VVYSLKJSXKGKQY-HPUNZGODSA-N. The full InChI is InChI=1S/C16H28FIO2/c1-10(2)11(3)9-13(17)12(4)15-14(7-8-18)19-16(5,6)20-15/h9-12,14-15H,7-8H2,1-6H3/b13-9+/t11-,12?,14+,15-/m1/s1.
What are the key properties of (4R,5S)-4-[(E,5S)-3-fluoro-5,6-dimethylhept-3-en-2-yl]-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolane?
(4R,5S)-4-[(E,5S)-3-fluoro-5,6-dimethylhept-3-en-2-yl]-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolane has a molecular weight of 398.30 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-[(E,5S)-3-fluoro-5,6-dimethylhept-3-en-2-yl]-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 89274254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).