ethyl (2S)-2-[(2R,5S)-5-[(2R,3S)-3-acetyloxyhexan-2-yl]oxolan-2-yl]-2-iodopropanoate

C17H29IO5 — CID 11351160

IUPACethyl (2S)-2-[(2R,5S)-5-[(2R,3S)-3-acetyloxyhexan-2-yl]oxolan-2-yl]-2-iodopropanoate
SMILESCCC[C@H](OC(C)=O)[C@H](C)[C@@H]1CC[C@H]([C@](C)(I)C(=O)OCC)O1
InChIInChI=1S/C17H29IO5/c1-6-8-13(22-12(4)19)11(3)14-9-10-15(23-14)17(5,18)16(20)21-7-2/h11,13-15H,6-10H2,1-5H3/t11-,13-,14-,15+,17-/m0/s1
InChIKeyHWKRTSZYYIAKKQ-YIIZKNBGSA-N
MW440.32 g/mol
LogP3.66
Rot. Bonds8

About ethyl (2S)-2-[(2R,5S)-5-[(2R,3S)-3-acetyloxyhexan-2-yl]oxolan-2-yl]-2-iodopropanoate

ethyl (2S)-2-[(2R,5S)-5-[(2R,3S)-3-acetyloxyhexan-2-yl]oxolan-2-yl]-2-iodopropanoate (PubChem CID 11351160) has the molecular formula C17H29IO5 and a molecular weight of 440.32 g/mol. Its IUPAC name is ethyl (2S)-2-[(2R,5S)-5-[(2R,3S)-3-acetyloxyhexan-2-yl]oxolan-2-yl]-2-iodopropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(2R,5S)-5-[(2R,3S)-3-acetyloxyhexan-2-yl]oxolan-2-yl]-2-iodopropanoate
PubChem CID11351160
Molecular FormulaC17H29IO5
Molecular Weight440.32 g/mol
Exact Mass440.11
IUPAC Nameethyl (2S)-2-[(2R,5S)-5-[(2R,3S)-3-acetyloxyhexan-2-yl]oxolan-2-yl]-2-iodopropanoate
SMILESCCC[C@H](OC(C)=O)[C@H](C)[C@@H]1CC[C@H]([C@](C)(I)C(=O)OCC)O1
InChIInChI=1S/C17H29IO5/c1-6-8-13(22-12(4)19)11(3)14-9-10-15(23-14)17(5,18)16(20)21-7-2/h11,13-15H,6-10H2,1-5H3/t11-,13-,14-,15+,17-/m0/s1
InChIKeyHWKRTSZYYIAKKQ-YIIZKNBGSA-N
XLogP3.66
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.32
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(2R,5S)-5-[(2R,3S)-3-acetyloxyhexan-2-yl]oxolan-2-yl]-2-iodopropanoate?
The IUPAC name of ethyl (2S)-2-[(2R,5S)-5-[(2R,3S)-3-acetyloxyhexan-2-yl]oxolan-2-yl]-2-iodopropanoate (CID 11351160) is ethyl (2S)-2-[(2R,5S)-5-[(2R,3S)-3-acetyloxyhexan-2-yl]oxolan-2-yl]-2-iodopropanoate.
What is the SMILES notation for ethyl (2S)-2-[(2R,5S)-5-[(2R,3S)-3-acetyloxyhexan-2-yl]oxolan-2-yl]-2-iodopropanoate?
The canonical SMILES for ethyl (2S)-2-[(2R,5S)-5-[(2R,3S)-3-acetyloxyhexan-2-yl]oxolan-2-yl]-2-iodopropanoate is CCC[C@H](OC(C)=O)[C@H](C)[C@@H]1CC[C@H]([C@](C)(I)C(=O)OCC)O1.
What is the InChIKey of ethyl (2S)-2-[(2R,5S)-5-[(2R,3S)-3-acetyloxyhexan-2-yl]oxolan-2-yl]-2-iodopropanoate?
The InChIKey is HWKRTSZYYIAKKQ-YIIZKNBGSA-N. The full InChI is InChI=1S/C17H29IO5/c1-6-8-13(22-12(4)19)11(3)14-9-10-15(23-14)17(5,18)16(20)21-7-2/h11,13-15H,6-10H2,1-5H3/t11-,13-,14-,15+,17-/m0/s1.
What are the key properties of ethyl (2S)-2-[(2R,5S)-5-[(2R,3S)-3-acetyloxyhexan-2-yl]oxolan-2-yl]-2-iodopropanoate?
ethyl (2S)-2-[(2R,5S)-5-[(2R,3S)-3-acetyloxyhexan-2-yl]oxolan-2-yl]-2-iodopropanoate has a molecular weight of 440.32 g/mol, XLogP of 3.66, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(2R,5S)-5-[(2R,3S)-3-acetyloxyhexan-2-yl]oxolan-2-yl]-2-iodopropanoate is sourced from PubChem (CID 11351160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).