2,3,4,5-tetratert-butyl-6-methyl-3,6-dihydro-2H-pyran

C22H42O — CID 118642850

IUPAC2,3,4,5-tetratert-butyl-6-methyl-3,6-dihydro-2H-pyran
SMILESCC1OC(C(C)(C)C)C(C(C)(C)C)C(C(C)(C)C)=C1C(C)(C)C
InChIInChI=1S/C22H42O/c1-14-15(19(2,3)4)16(20(5,6)7)17(21(8,9)10)18(23-14)22(11,12)13/h14,17-18H,1-13H3
InChIKeyKNDOBXVGHPFVCN-UHFFFAOYSA-N
MW322.58 g/mol
LogP6.87
Rot. Bonds

About 2,3,4,5-tetratert-butyl-6-methyl-3,6-dihydro-2H-pyran

2,3,4,5-tetratert-butyl-6-methyl-3,6-dihydro-2H-pyran (PubChem CID 118642850) has the molecular formula C22H42O and a molecular weight of 322.58 g/mol. Its IUPAC name is 2,3,4,5-tetratert-butyl-6-methyl-3,6-dihydro-2H-pyran.

Molecular Properties

Compound Name2,3,4,5-tetratert-butyl-6-methyl-3,6-dihydro-2H-pyran
PubChem CID118642850
Molecular FormulaC22H42O
Molecular Weight322.58 g/mol
Exact Mass322.32
IUPAC Name2,3,4,5-tetratert-butyl-6-methyl-3,6-dihydro-2H-pyran
SMILESCC1OC(C(C)(C)C)C(C(C)(C)C)C(C(C)(C)C)=C1C(C)(C)C
InChIInChI=1S/C22H42O/c1-14-15(19(2,3)4)16(20(5,6)7)17(21(8,9)10)18(23-14)22(11,12)13/h14,17-18H,1-13H3
InChIKeyKNDOBXVGHPFVCN-UHFFFAOYSA-N
XLogP6.87
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.58
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetratert-butyl-6-methyl-3,6-dihydro-2H-pyran?
The IUPAC name of 2,3,4,5-tetratert-butyl-6-methyl-3,6-dihydro-2H-pyran (CID 118642850) is 2,3,4,5-tetratert-butyl-6-methyl-3,6-dihydro-2H-pyran.
What is the SMILES notation for 2,3,4,5-tetratert-butyl-6-methyl-3,6-dihydro-2H-pyran?
The canonical SMILES for 2,3,4,5-tetratert-butyl-6-methyl-3,6-dihydro-2H-pyran is CC1OC(C(C)(C)C)C(C(C)(C)C)C(C(C)(C)C)=C1C(C)(C)C.
What is the InChIKey of 2,3,4,5-tetratert-butyl-6-methyl-3,6-dihydro-2H-pyran?
The InChIKey is KNDOBXVGHPFVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O/c1-14-15(19(2,3)4)16(20(5,6)7)17(21(8,9)10)18(23-14)22(11,12)13/h14,17-18H,1-13H3.
What are the key properties of 2,3,4,5-tetratert-butyl-6-methyl-3,6-dihydro-2H-pyran?
2,3,4,5-tetratert-butyl-6-methyl-3,6-dihydro-2H-pyran has a molecular weight of 322.58 g/mol, XLogP of 6.87, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetratert-butyl-6-methyl-3,6-dihydro-2H-pyran is sourced from PubChem (CID 118642850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).