(4S,6S)-4-[tert-butyl(dimethyl)silyl]-6-iodononan-5-one

C15H31IOSi — CID 100982663

IUPAC(4S,6S)-4-[tert-butyl(dimethyl)silyl]-6-iodononan-5-one
SMILESCCC[C@H](I)C(=O)[C@H](CCC)[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H31IOSi/c1-8-10-12(16)14(17)13(11-9-2)18(6,7)15(3,4)5/h12-13H,8-11H2,1-7H3/t12-,13-/m0/s1
InChIKeyZZDGNCZYIIBICQ-STQMWFEESA-N
MW382.40 g/mol
LogP5.84
Rot. Bonds7

About (4S,6S)-4-[tert-butyl(dimethyl)silyl]-6-iodononan-5-one

(4S,6S)-4-[tert-butyl(dimethyl)silyl]-6-iodononan-5-one (PubChem CID 100982663) has the molecular formula C15H31IOSi and a molecular weight of 382.40 g/mol. Its IUPAC name is (4S,6S)-4-[tert-butyl(dimethyl)silyl]-6-iodononan-5-one.

Molecular Properties

Compound Name(4S,6S)-4-[tert-butyl(dimethyl)silyl]-6-iodononan-5-one
PubChem CID100982663
Molecular FormulaC15H31IOSi
Molecular Weight382.40 g/mol
Exact Mass382.12
IUPAC Name(4S,6S)-4-[tert-butyl(dimethyl)silyl]-6-iodononan-5-one
SMILESCCC[C@H](I)C(=O)[C@H](CCC)[Si](C)(C)C(C)(C)C
InChIInChI=1S/C15H31IOSi/c1-8-10-12(16)14(17)13(11-9-2)18(6,7)15(3,4)5/h12-13H,8-11H2,1-7H3/t12-,13-/m0/s1
InChIKeyZZDGNCZYIIBICQ-STQMWFEESA-N
XLogP5.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.40
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (4S,6S)-4-[tert-butyl(dimethyl)silyl]-6-iodononan-5-one 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 (4S,6S)-4-[tert-butyl(dimethyl)silyl]-6-iodononan-5-one?
The IUPAC name of (4S,6S)-4-[tert-butyl(dimethyl)silyl]-6-iodononan-5-one (CID 100982663) is (4S,6S)-4-[tert-butyl(dimethyl)silyl]-6-iodononan-5-one.
What is the SMILES notation for (4S,6S)-4-[tert-butyl(dimethyl)silyl]-6-iodononan-5-one?
The canonical SMILES for (4S,6S)-4-[tert-butyl(dimethyl)silyl]-6-iodononan-5-one is CCC[C@H](I)C(=O)[C@H](CCC)[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4S,6S)-4-[tert-butyl(dimethyl)silyl]-6-iodononan-5-one?
The InChIKey is ZZDGNCZYIIBICQ-STQMWFEESA-N. The full InChI is InChI=1S/C15H31IOSi/c1-8-10-12(16)14(17)13(11-9-2)18(6,7)15(3,4)5/h12-13H,8-11H2,1-7H3/t12-,13-/m0/s1.
What are the key properties of (4S,6S)-4-[tert-butyl(dimethyl)silyl]-6-iodononan-5-one?
(4S,6S)-4-[tert-butyl(dimethyl)silyl]-6-iodononan-5-one has a molecular weight of 382.40 g/mol, XLogP of 5.84, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-4-[tert-butyl(dimethyl)silyl]-6-iodononan-5-one is sourced from PubChem (CID 100982663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).