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

C14H28O — CID 58621898

IUPAC(3R,4S,5R,6R)-2-tert-butyl-6-ethyl-3,4,5-trimethyloxane
SMILESCC[C@H]1OC(C(C)(C)C)[C@H](C)[C@@H](C)[C@H]1C
InChIInChI=1S/C14H28O/c1-8-12-10(3)9(2)11(4)13(15-12)14(5,6)7/h9-13H,8H2,1-7H3/t9-,10+,11+,12+,13?/m0/s1
InChIKeySMVSEZFVNLOIER-ZLUZDFLPSA-N
MW212.38 g/mol
LogP4.12
Rot. Bonds1

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

(3R,4S,5R,6R)-2-tert-butyl-6-ethyl-3,4,5-trimethyloxane (PubChem CID 58621898) has the molecular formula C14H28O and a molecular weight of 212.38 g/mol. Its IUPAC name is (3R,4S,5R,6R)-2-tert-butyl-6-ethyl-3,4,5-trimethyloxane.

Molecular Properties

Compound Name(3R,4S,5R,6R)-2-tert-butyl-6-ethyl-3,4,5-trimethyloxane
PubChem CID58621898
Molecular FormulaC14H28O
Molecular Weight212.38 g/mol
Exact Mass212.21
IUPAC Name(3R,4S,5R,6R)-2-tert-butyl-6-ethyl-3,4,5-trimethyloxane
SMILESCC[C@H]1OC(C(C)(C)C)[C@H](C)[C@@H](C)[C@H]1C
InChIInChI=1S/C14H28O/c1-8-12-10(3)9(2)11(4)13(15-12)14(5,6)7/h9-13H,8H2,1-7H3/t9-,10+,11+,12+,13?/m0/s1
InChIKeySMVSEZFVNLOIER-ZLUZDFLPSA-N
XLogP4.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.38
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (3R,4S,5R,6R)-2-tert-butyl-6-ethyl-3,4,5-trimethyloxane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2H-Pyran, tetrahydro-4-methyl-2-(2-methylpropyl)-
CID 114530
5-isopropyl-2,6-diethyl-2-methyltetrahydro-2H-pyran
CID 45274957
2H-Pyran, 3-heptyltetrahydro-
CID 68443944
1-Ethoxy-4-(2-methylbutan-2-yl)cyclohexane
CID 18974564
1-Methoxy-4-tert-pentylcyclohexane
CID 3420996
Thromboxane
CID 114873
1-Tert-butyl-4-methoxycyclohexane
CID 139997
2-Tert-butyloxane
CID 21482440
(2S,4S)-4-Methyl-2-(2-methylpropyl)oxane
CID 12684605
Cyclohexane, (1-ethoxy-1-methylethyl)-
CID 175128
(2R,6S)-4-fluoro-2,6-di(propan-2-yl)oxane
CID 14492060
(2R,3S)-2-octyl-3-pentyloxane
CID 22102069

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R,6R)-2-tert-butyl-6-ethyl-3,4,5-trimethyloxane?
The IUPAC name of (3R,4S,5R,6R)-2-tert-butyl-6-ethyl-3,4,5-trimethyloxane (CID 58621898) is (3R,4S,5R,6R)-2-tert-butyl-6-ethyl-3,4,5-trimethyloxane.
What is the SMILES notation for (3R,4S,5R,6R)-2-tert-butyl-6-ethyl-3,4,5-trimethyloxane?
The canonical SMILES for (3R,4S,5R,6R)-2-tert-butyl-6-ethyl-3,4,5-trimethyloxane is CC[C@H]1OC(C(C)(C)C)[C@H](C)[C@@H](C)[C@H]1C.
What is the InChIKey of (3R,4S,5R,6R)-2-tert-butyl-6-ethyl-3,4,5-trimethyloxane?
The InChIKey is SMVSEZFVNLOIER-ZLUZDFLPSA-N. The full InChI is InChI=1S/C14H28O/c1-8-12-10(3)9(2)11(4)13(15-12)14(5,6)7/h9-13H,8H2,1-7H3/t9-,10+,11+,12+,13?/m0/s1.
What are the key properties of (3R,4S,5R,6R)-2-tert-butyl-6-ethyl-3,4,5-trimethyloxane?
(3R,4S,5R,6R)-2-tert-butyl-6-ethyl-3,4,5-trimethyloxane has a molecular weight of 212.38 g/mol, XLogP of 4.12, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R,6R)-2-tert-butyl-6-ethyl-3,4,5-trimethyloxane is sourced from PubChem (CID 58621898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).