(2S,3R)-3-iodo-2-[(E)-4-methoxybut-2-enoxy]oxane

C10H17IO3 — CID 101341251

IUPAC(2S,3R)-3-iodo-2-[(E)-4-methoxybut-2-enoxy]oxane
SMILESCOC/C=C/CO[C@@H]1OCCC[C@H]1I
InChIInChI=1S/C10H17IO3/c1-12-6-2-3-7-13-10-9(11)5-4-8-14-10/h2-3,9-10H,4-8H2,1H3/b3-2+/t9-,10-/m1/s1
InChIKeyMEMYBWWGPJNPQN-HLKOZVMDSA-N
MW312.15 g/mol
LogP2.15
Rot. Bonds5

About (2S,3R)-3-iodo-2-[(E)-4-methoxybut-2-enoxy]oxane

(2S,3R)-3-iodo-2-[(E)-4-methoxybut-2-enoxy]oxane (PubChem CID 101341251) has the molecular formula C10H17IO3 and a molecular weight of 312.15 g/mol. Its IUPAC name is (2S,3R)-3-iodo-2-[(E)-4-methoxybut-2-enoxy]oxane.

Molecular Properties

Compound Name(2S,3R)-3-iodo-2-[(E)-4-methoxybut-2-enoxy]oxane
PubChem CID101341251
Molecular FormulaC10H17IO3
Molecular Weight312.15 g/mol
Exact Mass312.02
IUPAC Name(2S,3R)-3-iodo-2-[(E)-4-methoxybut-2-enoxy]oxane
SMILESCOC/C=C/CO[C@@H]1OCCC[C@H]1I
InChIInChI=1S/C10H17IO3/c1-12-6-2-3-7-13-10-9(11)5-4-8-14-10/h2-3,9-10H,4-8H2,1H3/b3-2+/t9-,10-/m1/s1
InChIKeyMEMYBWWGPJNPQN-HLKOZVMDSA-N
XLogP2.15
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.15
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-iodo-2-[(E)-4-methoxybut-2-enoxy]oxane?
The IUPAC name of (2S,3R)-3-iodo-2-[(E)-4-methoxybut-2-enoxy]oxane (CID 101341251) is (2S,3R)-3-iodo-2-[(E)-4-methoxybut-2-enoxy]oxane.
What is the SMILES notation for (2S,3R)-3-iodo-2-[(E)-4-methoxybut-2-enoxy]oxane?
The canonical SMILES for (2S,3R)-3-iodo-2-[(E)-4-methoxybut-2-enoxy]oxane is COC/C=C/CO[C@@H]1OCCC[C@H]1I.
What is the InChIKey of (2S,3R)-3-iodo-2-[(E)-4-methoxybut-2-enoxy]oxane?
The InChIKey is MEMYBWWGPJNPQN-HLKOZVMDSA-N. The full InChI is InChI=1S/C10H17IO3/c1-12-6-2-3-7-13-10-9(11)5-4-8-14-10/h2-3,9-10H,4-8H2,1H3/b3-2+/t9-,10-/m1/s1.
What are the key properties of (2S,3R)-3-iodo-2-[(E)-4-methoxybut-2-enoxy]oxane?
(2S,3R)-3-iodo-2-[(E)-4-methoxybut-2-enoxy]oxane has a molecular weight of 312.15 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-iodo-2-[(E)-4-methoxybut-2-enoxy]oxane is sourced from PubChem (CID 101341251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).