(2R,4S)-4-ethyl-2-(iodomethyl)-4-(propan-2-yloxymethyl)oxolane

C11H21IO2 — CID 125425150

IUPAC(2R,4S)-4-ethyl-2-(iodomethyl)-4-(propan-2-yloxymethyl)oxolane
SMILESCC[C@]1(COC(C)C)CO[C@@H](CI)C1
InChIInChI=1S/C11H21IO2/c1-4-11(7-13-9(2)3)5-10(6-12)14-8-11/h9-10H,4-8H2,1-3H3/t10-,11+/m1/s1
InChIKeyCPVWBQRXHOKAGL-MNOVXSKESA-N
MW312.19 g/mol
LogP3.03
Rot. Bonds5

About (2R,4S)-4-ethyl-2-(iodomethyl)-4-(propan-2-yloxymethyl)oxolane

(2R,4S)-4-ethyl-2-(iodomethyl)-4-(propan-2-yloxymethyl)oxolane (PubChem CID 125425150) has the molecular formula C11H21IO2 and a molecular weight of 312.19 g/mol. Its IUPAC name is (2R,4S)-4-ethyl-2-(iodomethyl)-4-(propan-2-yloxymethyl)oxolane.

Molecular Properties

Compound Name(2R,4S)-4-ethyl-2-(iodomethyl)-4-(propan-2-yloxymethyl)oxolane
PubChem CID125425150
Molecular FormulaC11H21IO2
Molecular Weight312.19 g/mol
Exact Mass312.06
IUPAC Name(2R,4S)-4-ethyl-2-(iodomethyl)-4-(propan-2-yloxymethyl)oxolane
SMILESCC[C@]1(COC(C)C)CO[C@@H](CI)C1
InChIInChI=1S/C11H21IO2/c1-4-11(7-13-9(2)3)5-10(6-12)14-8-11/h9-10H,4-8H2,1-3H3/t10-,11+/m1/s1
InChIKeyCPVWBQRXHOKAGL-MNOVXSKESA-N
XLogP3.03
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.19
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (2R,4S)-4-ethyl-2-(iodomethyl)-4-(propan-2-yloxymethyl)oxolane?
The IUPAC name of (2R,4S)-4-ethyl-2-(iodomethyl)-4-(propan-2-yloxymethyl)oxolane (CID 125425150) is (2R,4S)-4-ethyl-2-(iodomethyl)-4-(propan-2-yloxymethyl)oxolane.
What is the SMILES notation for (2R,4S)-4-ethyl-2-(iodomethyl)-4-(propan-2-yloxymethyl)oxolane?
The canonical SMILES for (2R,4S)-4-ethyl-2-(iodomethyl)-4-(propan-2-yloxymethyl)oxolane is CC[C@]1(COC(C)C)CO[C@@H](CI)C1.
What is the InChIKey of (2R,4S)-4-ethyl-2-(iodomethyl)-4-(propan-2-yloxymethyl)oxolane?
The InChIKey is CPVWBQRXHOKAGL-MNOVXSKESA-N. The full InChI is InChI=1S/C11H21IO2/c1-4-11(7-13-9(2)3)5-10(6-12)14-8-11/h9-10H,4-8H2,1-3H3/t10-,11+/m1/s1.
What are the key properties of (2R,4S)-4-ethyl-2-(iodomethyl)-4-(propan-2-yloxymethyl)oxolane?
(2R,4S)-4-ethyl-2-(iodomethyl)-4-(propan-2-yloxymethyl)oxolane has a molecular weight of 312.19 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-ethyl-2-(iodomethyl)-4-(propan-2-yloxymethyl)oxolane is sourced from PubChem (CID 125425150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).