3,5-ditert-butyloxan-2-ol

C13H26O2 — CID 139835663

IUPAC3,5-ditert-butyloxan-2-ol
SMILESCC(C)(C)C1COC(O)C(C(C)(C)C)C1
InChIInChI=1S/C13H26O2/c1-12(2,3)9-7-10(13(4,5)6)11(14)15-8-9/h9-11,14H,7-8H2,1-6H3
InChIKeyUPQPMFGQBVLTLU-UHFFFAOYSA-N
MW214.35 g/mol
LogP3.05
Rot. Bonds

About 3,5-ditert-butyloxan-2-ol

3,5-ditert-butyloxan-2-ol (PubChem CID 139835663) has the molecular formula C13H26O2 and a molecular weight of 214.35 g/mol. Its IUPAC name is 3,5-ditert-butyloxan-2-ol.

Molecular Properties

Compound Name3,5-ditert-butyloxan-2-ol
PubChem CID139835663
Molecular FormulaC13H26O2
Molecular Weight214.35 g/mol
Exact Mass214.19
IUPAC Name3,5-ditert-butyloxan-2-ol
SMILESCC(C)(C)C1COC(O)C(C(C)(C)C)C1
InChIInChI=1S/C13H26O2/c1-12(2,3)9-7-10(13(4,5)6)11(14)15-8-9/h9-11,14H,7-8H2,1-6H3
InChIKeyUPQPMFGQBVLTLU-UHFFFAOYSA-N
XLogP3.05
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3,5-ditert-butyloxan-2-ol 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

(4S,5R)-2-tert-butyloxane-3,4,5-triol
CID 118459215
(2S,4R)-2-(bromomethyl)-4-tert-butyloxolane
CID 125456560
(4S,5R)-oxane-2,3,4,5-tetrol
CID 71313478
3-tert-butylcyclobutane-1,2-diol
CID 12791413
(2S,3S,4S)-oxolane-2,3,4-triol
CID 10464337
4,6-ditert-butylcyclohexane-1,3-diol
CID 169017952
(3S,4R)-(313C)oxolane-2,3,4-triol
CID 90472722
(4S)-oxane-2,3,4,5-tetrol
CID 135265936
3-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene
CID 89367861
(1R,2S,4R)-2-tert-butylcyclohexane-1,4-diol
CID 124526361
cis-(1R,2S)-4-tert-butylcyclohexane-1,2-diol
CID 59686945
(2R,4R)-4-tert-butyl-7-oxabicyclo[4.1.0]heptan-2-ol
CID 130964751

Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butyloxan-2-ol?
The IUPAC name of 3,5-ditert-butyloxan-2-ol (CID 139835663) is 3,5-ditert-butyloxan-2-ol.
What is the SMILES notation for 3,5-ditert-butyloxan-2-ol?
The canonical SMILES for 3,5-ditert-butyloxan-2-ol is CC(C)(C)C1COC(O)C(C(C)(C)C)C1.
What is the InChIKey of 3,5-ditert-butyloxan-2-ol?
The InChIKey is UPQPMFGQBVLTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2/c1-12(2,3)9-7-10(13(4,5)6)11(14)15-8-9/h9-11,14H,7-8H2,1-6H3.
What are the key properties of 3,5-ditert-butyloxan-2-ol?
3,5-ditert-butyloxan-2-ol has a molecular weight of 214.35 g/mol, XLogP of 3.05, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyloxan-2-ol is sourced from PubChem (CID 139835663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).