(3R,6S)-2-ethyl-6-(iodomethyl)-3,4,5-trimethyloxane

C11H21IO — CID 59881580

IUPAC(3R,6S)-2-ethyl-6-(iodomethyl)-3,4,5-trimethyloxane
SMILESCCC1O[C@H](CI)C(C)C(C)[C@H]1C
InChIInChI=1S/C11H21IO/c1-5-10-8(3)7(2)9(4)11(6-12)13-10/h7-11H,5-6H2,1-4H3/t7?,8-,9?,10?,11-/m1/s1
InChIKeyTUEOUZSJTSVVGD-PBPDKXIHSA-N
MW296.19 g/mol
LogP3.51
Rot. Bonds2

About (3R,6S)-2-ethyl-6-(iodomethyl)-3,4,5-trimethyloxane

(3R,6S)-2-ethyl-6-(iodomethyl)-3,4,5-trimethyloxane (PubChem CID 59881580) has the molecular formula C11H21IO and a molecular weight of 296.19 g/mol. Its IUPAC name is (3R,6S)-2-ethyl-6-(iodomethyl)-3,4,5-trimethyloxane.

Molecular Properties

Compound Name(3R,6S)-2-ethyl-6-(iodomethyl)-3,4,5-trimethyloxane
PubChem CID59881580
Molecular FormulaC11H21IO
Molecular Weight296.19 g/mol
Exact Mass296.06
IUPAC Name(3R,6S)-2-ethyl-6-(iodomethyl)-3,4,5-trimethyloxane
SMILESCCC1O[C@H](CI)C(C)C(C)[C@H]1C
InChIInChI=1S/C11H21IO/c1-5-10-8(3)7(2)9(4)11(6-12)13-10/h7-11H,5-6H2,1-4H3/t7?,8-,9?,10?,11-/m1/s1
InChIKeyTUEOUZSJTSVVGD-PBPDKXIHSA-N
XLogP3.51
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.19
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (3R,6S)-2-ethyl-6-(iodomethyl)-3,4,5-trimethyloxane?
The IUPAC name of (3R,6S)-2-ethyl-6-(iodomethyl)-3,4,5-trimethyloxane (CID 59881580) is (3R,6S)-2-ethyl-6-(iodomethyl)-3,4,5-trimethyloxane.
What is the SMILES notation for (3R,6S)-2-ethyl-6-(iodomethyl)-3,4,5-trimethyloxane?
The canonical SMILES for (3R,6S)-2-ethyl-6-(iodomethyl)-3,4,5-trimethyloxane is CCC1O[C@H](CI)C(C)C(C)[C@H]1C.
What is the InChIKey of (3R,6S)-2-ethyl-6-(iodomethyl)-3,4,5-trimethyloxane?
The InChIKey is TUEOUZSJTSVVGD-PBPDKXIHSA-N. The full InChI is InChI=1S/C11H21IO/c1-5-10-8(3)7(2)9(4)11(6-12)13-10/h7-11H,5-6H2,1-4H3/t7?,8-,9?,10?,11-/m1/s1.
What are the key properties of (3R,6S)-2-ethyl-6-(iodomethyl)-3,4,5-trimethyloxane?
(3R,6S)-2-ethyl-6-(iodomethyl)-3,4,5-trimethyloxane has a molecular weight of 296.19 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-2-ethyl-6-(iodomethyl)-3,4,5-trimethyloxane is sourced from PubChem (CID 59881580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).