(2R,4S,5R)-2-tert-butyl-3,4,5-trimethyloxane

C12H24O — CID 58537514

IUPAC(2R,4S,5R)-2-tert-butyl-3,4,5-trimethyloxane
SMILESCC1[C@@H](C)[C@@H](C)CO[C@H]1C(C)(C)C
InChIInChI=1S/C12H24O/c1-8-7-13-11(12(4,5)6)10(3)9(8)2/h8-11H,7H2,1-6H3/t8-,9-,10?,11+/m0/s1
InChIKeyNIYRMPIFKUNYGL-YFYMPTEQSA-N
MW184.32 g/mol
LogP3.34
Rot. Bonds

About (2R,4S,5R)-2-tert-butyl-3,4,5-trimethyloxane

(2R,4S,5R)-2-tert-butyl-3,4,5-trimethyloxane (PubChem CID 58537514) has the molecular formula C12H24O and a molecular weight of 184.32 g/mol. Its IUPAC name is (2R,4S,5R)-2-tert-butyl-3,4,5-trimethyloxane.

Molecular Properties

Compound Name(2R,4S,5R)-2-tert-butyl-3,4,5-trimethyloxane
PubChem CID58537514
Molecular FormulaC12H24O
Molecular Weight184.32 g/mol
Exact Mass184.18
IUPAC Name(2R,4S,5R)-2-tert-butyl-3,4,5-trimethyloxane
SMILESCC1[C@@H](C)[C@@H](C)CO[C@H]1C(C)(C)C
InChIInChI=1S/C12H24O/c1-8-7-13-11(12(4,5)6)10(3)9(8)2/h8-11H,7H2,1-6H3/t8-,9-,10?,11+/m0/s1
InChIKeyNIYRMPIFKUNYGL-YFYMPTEQSA-N
XLogP3.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.32
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R)-2-tert-butyl-3,4,5-trimethyloxane?
The IUPAC name of (2R,4S,5R)-2-tert-butyl-3,4,5-trimethyloxane (CID 58537514) is (2R,4S,5R)-2-tert-butyl-3,4,5-trimethyloxane.
What is the SMILES notation for (2R,4S,5R)-2-tert-butyl-3,4,5-trimethyloxane?
The canonical SMILES for (2R,4S,5R)-2-tert-butyl-3,4,5-trimethyloxane is CC1[C@@H](C)[C@@H](C)CO[C@H]1C(C)(C)C.
What is the InChIKey of (2R,4S,5R)-2-tert-butyl-3,4,5-trimethyloxane?
The InChIKey is NIYRMPIFKUNYGL-YFYMPTEQSA-N. The full InChI is InChI=1S/C12H24O/c1-8-7-13-11(12(4,5)6)10(3)9(8)2/h8-11H,7H2,1-6H3/t8-,9-,10?,11+/m0/s1.
What are the key properties of (2R,4S,5R)-2-tert-butyl-3,4,5-trimethyloxane?
(2R,4S,5R)-2-tert-butyl-3,4,5-trimethyloxane has a molecular weight of 184.32 g/mol, XLogP of 3.34, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R)-2-tert-butyl-3,4,5-trimethyloxane is sourced from PubChem (CID 58537514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).