methyl (2R,4S)-2-ethoxy-4-(1-iodoethyl)oxolane-3-carboxylate

C10H17IO4 — CID 11198217

IUPACmethyl (2R,4S)-2-ethoxy-4-(1-iodoethyl)oxolane-3-carboxylate
SMILESCCO[C@@H]1OC[C@@H](C(C)I)C1C(=O)OC
InChIInChI=1S/C10H17IO4/c1-4-14-10-8(9(12)13-3)7(5-15-10)6(2)11/h6-8,10H,4-5H2,1-3H3/t6?,7-,8?,10+/m0/s1
InChIKeyMNWPBHAIWYHOLP-IKBASURWSA-N
MW328.15 g/mol
LogP1.61
Rot. Bonds4

About methyl (2R,4S)-2-ethoxy-4-(1-iodoethyl)oxolane-3-carboxylate

methyl (2R,4S)-2-ethoxy-4-(1-iodoethyl)oxolane-3-carboxylate (PubChem CID 11198217) has the molecular formula C10H17IO4 and a molecular weight of 328.15 g/mol. Its IUPAC name is methyl (2R,4S)-2-ethoxy-4-(1-iodoethyl)oxolane-3-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S)-2-ethoxy-4-(1-iodoethyl)oxolane-3-carboxylate
PubChem CID11198217
Molecular FormulaC10H17IO4
Molecular Weight328.15 g/mol
Exact Mass328.02
IUPAC Namemethyl (2R,4S)-2-ethoxy-4-(1-iodoethyl)oxolane-3-carboxylate
SMILESCCO[C@@H]1OC[C@@H](C(C)I)C1C(=O)OC
InChIInChI=1S/C10H17IO4/c1-4-14-10-8(9(12)13-3)7(5-15-10)6(2)11/h6-8,10H,4-5H2,1-3H3/t6?,7-,8?,10+/m0/s1
InChIKeyMNWPBHAIWYHOLP-IKBASURWSA-N
XLogP1.61
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.15
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl (2R,4S)-2-ethoxy-4-(1-iodoethyl)oxolane-3-carboxylate?
The IUPAC name of methyl (2R,4S)-2-ethoxy-4-(1-iodoethyl)oxolane-3-carboxylate (CID 11198217) is methyl (2R,4S)-2-ethoxy-4-(1-iodoethyl)oxolane-3-carboxylate.
What is the SMILES notation for methyl (2R,4S)-2-ethoxy-4-(1-iodoethyl)oxolane-3-carboxylate?
The canonical SMILES for methyl (2R,4S)-2-ethoxy-4-(1-iodoethyl)oxolane-3-carboxylate is CCO[C@@H]1OC[C@@H](C(C)I)C1C(=O)OC.
What is the InChIKey of methyl (2R,4S)-2-ethoxy-4-(1-iodoethyl)oxolane-3-carboxylate?
The InChIKey is MNWPBHAIWYHOLP-IKBASURWSA-N. The full InChI is InChI=1S/C10H17IO4/c1-4-14-10-8(9(12)13-3)7(5-15-10)6(2)11/h6-8,10H,4-5H2,1-3H3/t6?,7-,8?,10+/m0/s1.
What are the key properties of methyl (2R,4S)-2-ethoxy-4-(1-iodoethyl)oxolane-3-carboxylate?
methyl (2R,4S)-2-ethoxy-4-(1-iodoethyl)oxolane-3-carboxylate has a molecular weight of 328.15 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S)-2-ethoxy-4-(1-iodoethyl)oxolane-3-carboxylate is sourced from PubChem (CID 11198217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).