tris(4-tert-butyl-6-methoxy-2,2-dimethyl-1,3-dioxane);tris(4-tert-butyl-2,2,6-trimethyl-1,3-dioxane)

C66H132O15 — CID 159534354

IUPACtris(4-tert-butyl-6-methoxy-2,2-dimethyl-1,3-dioxane);tris(4-tert-butyl-2,2,6-trimethyl-1,3-dioxane)
SMILESCC1CC(C(C)(C)C)OC(C)(C)O1.CC1CC(C(C)(C)C)OC(C)(C)O1.CC1CC(C(C)(C)C)OC(C)(C)O1.COC1CC(C(C)(C)C)OC(C)(C)O1.COC1CC(C(C)(C)C)OC(C)(C)O1.COC1CC(C(C)(C)C)OC(C)(C)O1
InChIInChI=1S/3C11H22O3.3C11H22O2/c3*1-10(2,3)8-7-9(12-6)14-11(4,5)13-8;3*1-8-7-9(10(2,3)4)13-11(5,6)12-8/h3*8-9H,7H2,1-6H3;3*8-9H,7H2,1-6H3
InChIKeyMDJZTFHEQFMCNL-UHFFFAOYSA-N
MW1165.77 g/mol
LogP16.53
Rot. Bonds3

About tris(4-tert-butyl-6-methoxy-2,2-dimethyl-1,3-dioxane);tris(4-tert-butyl-2,2,6-trimethyl-1,3-dioxane)

tris(4-tert-butyl-6-methoxy-2,2-dimethyl-1,3-dioxane);tris(4-tert-butyl-2,2,6-trimethyl-1,3-dioxane) (PubChem CID 159534354) has the molecular formula C66H132O15 and a molecular weight of 1165.77 g/mol. Its IUPAC name is tris(4-tert-butyl-6-methoxy-2,2-dimethyl-1,3-dioxane);tris(4-tert-butyl-2,2,6-trimethyl-1,3-dioxane).

Molecular Properties

Compound Nametris(4-tert-butyl-6-methoxy-2,2-dimethyl-1,3-dioxane);tris(4-tert-butyl-2,2,6-trimethyl-1,3-dioxane)
PubChem CID159534354
Molecular FormulaC66H132O15
Molecular Weight1165.77 g/mol
Exact Mass1164.96
IUPAC Nametris(4-tert-butyl-6-methoxy-2,2-dimethyl-1,3-dioxane);tris(4-tert-butyl-2,2,6-trimethyl-1,3-dioxane)
SMILESCC1CC(C(C)(C)C)OC(C)(C)O1.CC1CC(C(C)(C)C)OC(C)(C)O1.CC1CC(C(C)(C)C)OC(C)(C)O1.COC1CC(C(C)(C)C)OC(C)(C)O1.COC1CC(C(C)(C)C)OC(C)(C)O1.COC1CC(C(C)(C)C)OC(C)(C)O1
InChIInChI=1S/3C11H22O3.3C11H22O2/c3*1-10(2,3)8-7-9(12-6)14-11(4,5)13-8;3*1-8-7-9(10(2,3)4)13-11(5,6)12-8/h3*8-9H,7H2,1-6H3;3*8-9H,7H2,1-6H3
InChIKeyMDJZTFHEQFMCNL-UHFFFAOYSA-N
XLogP16.53
TPSA138.45 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds3
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001165.77
LogP ≤ 516.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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Launch Full Analysis

Related Compounds

bis(4-tert-butyl-6-methoxy-2,2-dimethyl-1,3-dioxane);bis(4-tert-butyl-2,2,6-trimethyl-1,3-dioxane)
CID 157453267
(4R,6S)-4-tert-butyl-6-[[(4S,6R)-6-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxane
CID 57409305
(2S,4R,6R)-6-tert-butyl-2-[(2R,4S,6S)-6-tert-butyl-2,4-dimethyloxan-2-yl]peroxy-2,4-dimethyloxane
CID 10904739
(4R,6S)-4-tert-butyl-2,2-dimethyl-6-phenyl-1,3-dioxane
CID 10083371
methyl 2-(2,2,6-trimethyl-1,3-dioxan-4-yl)acetate
CID 85404971
1-[(4R,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]ethanone
CID 11579201
(2R,6R)-2-tert-butyl-6-methoxyoxane
CID 12740301
2-[(4S,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]ethanol
CID 14705267
bis((4S,5R)-4,5-ditert-butyl-2,2-dimethyl-1,3-dioxolane);(4R,5R)-4,5-ditert-butyl-2,2-dimethyl-1,3-dioxolane;(4S,5S)-4,5-ditert-butyl-2,2-dimethyl-1,3-dioxolane;methane
CID 157204706
5-methoxy-2,2-dimethyl-3-propyloxolane
CID 164988126
(1R,6R)-8-methoxy-4,4,13,13-tetramethyl-3,5,9,12,14-pentaoxatricyclo[8.4.0.02,6]tetradecane
CID 71169382
(4S,6R)-2,2,4-tritert-butyl-6-methyl-1,3,2-dioxasilinane
CID 10957107

Frequently Asked Questions

What is the IUPAC name of tris(4-tert-butyl-6-methoxy-2,2-dimethyl-1,3-dioxane);tris(4-tert-butyl-2,2,6-trimethyl-1,3-dioxane)?
The IUPAC name of tris(4-tert-butyl-6-methoxy-2,2-dimethyl-1,3-dioxane);tris(4-tert-butyl-2,2,6-trimethyl-1,3-dioxane) (CID 159534354) is tris(4-tert-butyl-6-methoxy-2,2-dimethyl-1,3-dioxane);tris(4-tert-butyl-2,2,6-trimethyl-1,3-dioxane).
What is the SMILES notation for tris(4-tert-butyl-6-methoxy-2,2-dimethyl-1,3-dioxane);tris(4-tert-butyl-2,2,6-trimethyl-1,3-dioxane)?
The canonical SMILES for tris(4-tert-butyl-6-methoxy-2,2-dimethyl-1,3-dioxane);tris(4-tert-butyl-2,2,6-trimethyl-1,3-dioxane) is CC1CC(C(C)(C)C)OC(C)(C)O1.CC1CC(C(C)(C)C)OC(C)(C)O1.CC1CC(C(C)(C)C)OC(C)(C)O1.COC1CC(C(C)(C)C)OC(C)(C)O1.COC1CC(C(C)(C)C)OC(C)(C)O1.COC1CC(C(C)(C)C)OC(C)(C)O1.
What is the InChIKey of tris(4-tert-butyl-6-methoxy-2,2-dimethyl-1,3-dioxane);tris(4-tert-butyl-2,2,6-trimethyl-1,3-dioxane)?
The InChIKey is MDJZTFHEQFMCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/3C11H22O3.3C11H22O2/c3*1-10(2,3)8-7-9(12-6)14-11(4,5)13-8;3*1-8-7-9(10(2,3)4)13-11(5,6)12-8/h3*8-9H,7H2,1-6H3;3*8-9H,7H2,1-6H3.
What are the key properties of tris(4-tert-butyl-6-methoxy-2,2-dimethyl-1,3-dioxane);tris(4-tert-butyl-2,2,6-trimethyl-1,3-dioxane)?
tris(4-tert-butyl-6-methoxy-2,2-dimethyl-1,3-dioxane);tris(4-tert-butyl-2,2,6-trimethyl-1,3-dioxane) has a molecular weight of 1165.77 g/mol, XLogP of 16.53, 3 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-tert-butyl-6-methoxy-2,2-dimethyl-1,3-dioxane);tris(4-tert-butyl-2,2,6-trimethyl-1,3-dioxane) is sourced from PubChem (CID 159534354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).