(3S,4R,6R)-2-ethyl-3,4,5-trimethyl-6-propan-2-yloxyoxane

C13H26O2 — CID 122599315

IUPAC(3S,4R,6R)-2-ethyl-3,4,5-trimethyl-6-propan-2-yloxyoxane
SMILESCCC1O[C@@H](OC(C)C)C(C)[C@H](C)[C@@H]1C
InChIInChI=1S/C13H26O2/c1-7-12-10(5)9(4)11(6)13(15-12)14-8(2)3/h8-13H,7H2,1-6H3/t9-,10+,11?,12?,13-/m1/s1
InChIKeyBLWWMZFQISPWCL-OVIZCXLRSA-N
MW214.35 g/mol
LogP3.45
Rot. Bonds3

About (3S,4R,6R)-2-ethyl-3,4,5-trimethyl-6-propan-2-yloxyoxane

(3S,4R,6R)-2-ethyl-3,4,5-trimethyl-6-propan-2-yloxyoxane (PubChem CID 122599315) has the molecular formula C13H26O2 and a molecular weight of 214.35 g/mol. Its IUPAC name is (3S,4R,6R)-2-ethyl-3,4,5-trimethyl-6-propan-2-yloxyoxane.

Molecular Properties

Compound Name(3S,4R,6R)-2-ethyl-3,4,5-trimethyl-6-propan-2-yloxyoxane
PubChem CID122599315
Molecular FormulaC13H26O2
Molecular Weight214.35 g/mol
Exact Mass214.19
IUPAC Name(3S,4R,6R)-2-ethyl-3,4,5-trimethyl-6-propan-2-yloxyoxane
SMILESCCC1O[C@@H](OC(C)C)C(C)[C@H](C)[C@@H]1C
InChIInChI=1S/C13H26O2/c1-7-12-10(5)9(4)11(6)13(15-12)14-8(2)3/h8-13H,7H2,1-6H3/t9-,10+,11?,12?,13-/m1/s1
InChIKeyBLWWMZFQISPWCL-OVIZCXLRSA-N
XLogP3.45
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,6R)-2-ethyl-3,4,5-trimethyl-6-propan-2-yloxyoxane?
The IUPAC name of (3S,4R,6R)-2-ethyl-3,4,5-trimethyl-6-propan-2-yloxyoxane (CID 122599315) is (3S,4R,6R)-2-ethyl-3,4,5-trimethyl-6-propan-2-yloxyoxane.
What is the SMILES notation for (3S,4R,6R)-2-ethyl-3,4,5-trimethyl-6-propan-2-yloxyoxane?
The canonical SMILES for (3S,4R,6R)-2-ethyl-3,4,5-trimethyl-6-propan-2-yloxyoxane is CCC1O[C@@H](OC(C)C)C(C)[C@H](C)[C@@H]1C.
What is the InChIKey of (3S,4R,6R)-2-ethyl-3,4,5-trimethyl-6-propan-2-yloxyoxane?
The InChIKey is BLWWMZFQISPWCL-OVIZCXLRSA-N. The full InChI is InChI=1S/C13H26O2/c1-7-12-10(5)9(4)11(6)13(15-12)14-8(2)3/h8-13H,7H2,1-6H3/t9-,10+,11?,12?,13-/m1/s1.
What are the key properties of (3S,4R,6R)-2-ethyl-3,4,5-trimethyl-6-propan-2-yloxyoxane?
(3S,4R,6R)-2-ethyl-3,4,5-trimethyl-6-propan-2-yloxyoxane has a molecular weight of 214.35 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,6R)-2-ethyl-3,4,5-trimethyl-6-propan-2-yloxyoxane is sourced from PubChem (CID 122599315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).