2,6-ditert-butyl-4-(2,6-ditert-butyl-4-methylpyran-4-yl)-4-methylpyran

C28H46O2 — CID 91733952

IUPAC2,6-ditert-butyl-4-(2,6-ditert-butyl-4-methylpyran-4-yl)-4-methylpyran
SMILESCC(C)(C)C1=CC(C)(C2(C)C=C(C(C)(C)C)OC(C(C)(C)C)=C2)C=C(C(C)(C)C)O1
InChIInChI=1S/C28H46O2/c1-23(2,3)19-15-27(13,16-20(29-19)24(4,5)6)28(14)17-21(25(7,8)9)30-22(18-28)26(10,11)12/h15-18H,1-14H3
InChIKeyZPAXCAYDBOFMAU-UHFFFAOYSA-N
MW414.67 g/mol
LogP8.78
Rot. Bonds1

About 2,6-ditert-butyl-4-(2,6-ditert-butyl-4-methylpyran-4-yl)-4-methylpyran

2,6-ditert-butyl-4-(2,6-ditert-butyl-4-methylpyran-4-yl)-4-methylpyran (PubChem CID 91733952) has the molecular formula C28H46O2 and a molecular weight of 414.67 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-(2,6-ditert-butyl-4-methylpyran-4-yl)-4-methylpyran.

Molecular Properties

Compound Name2,6-ditert-butyl-4-(2,6-ditert-butyl-4-methylpyran-4-yl)-4-methylpyran
PubChem CID91733952
Molecular FormulaC28H46O2
Molecular Weight414.67 g/mol
Exact Mass414.35
IUPAC Name2,6-ditert-butyl-4-(2,6-ditert-butyl-4-methylpyran-4-yl)-4-methylpyran
SMILESCC(C)(C)C1=CC(C)(C2(C)C=C(C(C)(C)C)OC(C(C)(C)C)=C2)C=C(C(C)(C)C)O1
InChIInChI=1S/C28H46O2/c1-23(2,3)19-15-27(13,16-20(29-19)24(4,5)6)28(14)17-21(25(7,8)9)30-22(18-28)26(10,11)12/h15-18H,1-14H3
InChIKeyZPAXCAYDBOFMAU-UHFFFAOYSA-N
XLogP8.78
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.67
LogP ≤ 58.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,2',4,4',6,6'-hexamethyl-4H,4'H-4,4'-bipyran
CID 5257441
2,4,6-Tri-t-butyl-4h-pyran
CID 12347769
4,4'-bi-4H-pyran, 4,4'-dimethyl-2,2',6,6'-tetrapropyl-
CID 91727305
2,4-ditert-butyl-6-methyl-4H-pyran
CID 20764461
(E)-4-[(E)-5,5-dimethylhept-3-en-4-yl]oxy-5,5-dimethylhept-3-ene
CID 88509905
4-(5,5-Dimethylhept-3-en-4-yloxy)-5,5-dimethylhept-3-ene
CID 173371773
2-(5,5-Dimethylhex-2-en-2-yloxy)-5,5-dimethylhex-2-ene
CID 173423104

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-(2,6-ditert-butyl-4-methylpyran-4-yl)-4-methylpyran?
The IUPAC name of 2,6-ditert-butyl-4-(2,6-ditert-butyl-4-methylpyran-4-yl)-4-methylpyran (CID 91733952) is 2,6-ditert-butyl-4-(2,6-ditert-butyl-4-methylpyran-4-yl)-4-methylpyran.
What is the SMILES notation for 2,6-ditert-butyl-4-(2,6-ditert-butyl-4-methylpyran-4-yl)-4-methylpyran?
The canonical SMILES for 2,6-ditert-butyl-4-(2,6-ditert-butyl-4-methylpyran-4-yl)-4-methylpyran is CC(C)(C)C1=CC(C)(C2(C)C=C(C(C)(C)C)OC(C(C)(C)C)=C2)C=C(C(C)(C)C)O1.
What is the InChIKey of 2,6-ditert-butyl-4-(2,6-ditert-butyl-4-methylpyran-4-yl)-4-methylpyran?
The InChIKey is ZPAXCAYDBOFMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O2/c1-23(2,3)19-15-27(13,16-20(29-19)24(4,5)6)28(14)17-21(25(7,8)9)30-22(18-28)26(10,11)12/h15-18H,1-14H3.
What are the key properties of 2,6-ditert-butyl-4-(2,6-ditert-butyl-4-methylpyran-4-yl)-4-methylpyran?
2,6-ditert-butyl-4-(2,6-ditert-butyl-4-methylpyran-4-yl)-4-methylpyran has a molecular weight of 414.67 g/mol, XLogP of 8.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-(2,6-ditert-butyl-4-methylpyran-4-yl)-4-methylpyran is sourced from PubChem (CID 91733952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).