ethyl 2-[(2R,5S,6S)-6-[(E)-1-iodoprop-1-en-2-yl]-5-methyloxan-2-yl]acetate

C13H21IO3 — CID 25053796

IUPACethyl 2-[(2R,5S,6S)-6-[(E)-1-iodoprop-1-en-2-yl]-5-methyloxan-2-yl]acetate
SMILESCCOC(=O)C[C@H]1CC[C@H](C)[C@@H](/C(C)=C/I)O1
InChIInChI=1S/C13H21IO3/c1-4-16-12(15)7-11-6-5-9(2)13(17-11)10(3)8-14/h8-9,11,13H,4-7H2,1-3H3/b10-8+/t9-,11+,13-/m0/s1
InChIKeyMXJYBKPTSZOJJU-ZVMMOYHWSA-N
MW352.21 g/mol
LogP3.46
Rot. Bonds4

About ethyl 2-[(2R,5S,6S)-6-[(E)-1-iodoprop-1-en-2-yl]-5-methyloxan-2-yl]acetate

ethyl 2-[(2R,5S,6S)-6-[(E)-1-iodoprop-1-en-2-yl]-5-methyloxan-2-yl]acetate (PubChem CID 25053796) has the molecular formula C13H21IO3 and a molecular weight of 352.21 g/mol. Its IUPAC name is ethyl 2-[(2R,5S,6S)-6-[(E)-1-iodoprop-1-en-2-yl]-5-methyloxan-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2R,5S,6S)-6-[(E)-1-iodoprop-1-en-2-yl]-5-methyloxan-2-yl]acetate
PubChem CID25053796
Molecular FormulaC13H21IO3
Molecular Weight352.21 g/mol
Exact Mass352.05
IUPAC Nameethyl 2-[(2R,5S,6S)-6-[(E)-1-iodoprop-1-en-2-yl]-5-methyloxan-2-yl]acetate
SMILESCCOC(=O)C[C@H]1CC[C@H](C)[C@@H](/C(C)=C/I)O1
InChIInChI=1S/C13H21IO3/c1-4-16-12(15)7-11-6-5-9(2)13(17-11)10(3)8-14/h8-9,11,13H,4-7H2,1-3H3/b10-8+/t9-,11+,13-/m0/s1
InChIKeyMXJYBKPTSZOJJU-ZVMMOYHWSA-N
XLogP3.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.21
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R,5S,6S)-6-[(E)-1-iodoprop-1-en-2-yl]-5-methyloxan-2-yl]acetate?
The IUPAC name of ethyl 2-[(2R,5S,6S)-6-[(E)-1-iodoprop-1-en-2-yl]-5-methyloxan-2-yl]acetate (CID 25053796) is ethyl 2-[(2R,5S,6S)-6-[(E)-1-iodoprop-1-en-2-yl]-5-methyloxan-2-yl]acetate.
What is the SMILES notation for ethyl 2-[(2R,5S,6S)-6-[(E)-1-iodoprop-1-en-2-yl]-5-methyloxan-2-yl]acetate?
The canonical SMILES for ethyl 2-[(2R,5S,6S)-6-[(E)-1-iodoprop-1-en-2-yl]-5-methyloxan-2-yl]acetate is CCOC(=O)C[C@H]1CC[C@H](C)[C@@H](/C(C)=C/I)O1.
What is the InChIKey of ethyl 2-[(2R,5S,6S)-6-[(E)-1-iodoprop-1-en-2-yl]-5-methyloxan-2-yl]acetate?
The InChIKey is MXJYBKPTSZOJJU-ZVMMOYHWSA-N. The full InChI is InChI=1S/C13H21IO3/c1-4-16-12(15)7-11-6-5-9(2)13(17-11)10(3)8-14/h8-9,11,13H,4-7H2,1-3H3/b10-8+/t9-,11+,13-/m0/s1.
What are the key properties of ethyl 2-[(2R,5S,6S)-6-[(E)-1-iodoprop-1-en-2-yl]-5-methyloxan-2-yl]acetate?
ethyl 2-[(2R,5S,6S)-6-[(E)-1-iodoprop-1-en-2-yl]-5-methyloxan-2-yl]acetate has a molecular weight of 352.21 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2R,5S,6S)-6-[(E)-1-iodoprop-1-en-2-yl]-5-methyloxan-2-yl]acetate is sourced from PubChem (CID 25053796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).