2-(1,3-benzoxazol-2-yl)-5-(5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)-3-methoxyphenol

C24H27NO6 — CID 136698281

IUPAC2-(1,3-benzoxazol-2-yl)-5-(5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)-3-methoxyphenol
SMILESCOc1cc(C23OCC(C)(C)C2(C(C)(C)C)OO3)cc(O)c1-c1nc2ccccc2o1
InChIInChI=1S/C24H27NO6/c1-21(2,3)24-22(4,5)13-28-23(24,30-31-24)14-11-16(26)19(18(12-14)27-6)20-25-15-9-7-8-10-17(15)29-20/h7-12,26H,13H2,1-6H3
InChIKeySZNRHBCMTUBMLW-UHFFFAOYSA-N
MW425.48 g/mol
LogP5.16
Rot. Bonds3

About 2-(1,3-benzoxazol-2-yl)-5-(5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)-3-methoxyphenol

2-(1,3-benzoxazol-2-yl)-5-(5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)-3-methoxyphenol (PubChem CID 136698281) has the molecular formula C24H27NO6 and a molecular weight of 425.48 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-yl)-5-(5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)-3-methoxyphenol.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-yl)-5-(5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)-3-methoxyphenol
PubChem CID136698281
Molecular FormulaC24H27NO6
Molecular Weight425.48 g/mol
Exact Mass425.18
IUPAC Name2-(1,3-benzoxazol-2-yl)-5-(5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)-3-methoxyphenol
SMILESCOc1cc(C23OCC(C)(C)C2(C(C)(C)C)OO3)cc(O)c1-c1nc2ccccc2o1
InChIInChI=1S/C24H27NO6/c1-21(2,3)24-22(4,5)13-28-23(24,30-31-24)14-11-16(26)19(18(12-14)27-6)20-25-15-9-7-8-10-17(15)29-20/h7-12,26H,13H2,1-6H3
InChIKeySZNRHBCMTUBMLW-UHFFFAOYSA-N
XLogP5.16
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.48
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-yl)-5-(5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)-3-methoxyphenol?
The IUPAC name of 2-(1,3-benzoxazol-2-yl)-5-(5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)-3-methoxyphenol (CID 136698281) is 2-(1,3-benzoxazol-2-yl)-5-(5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)-3-methoxyphenol.
What is the SMILES notation for 2-(1,3-benzoxazol-2-yl)-5-(5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)-3-methoxyphenol?
The canonical SMILES for 2-(1,3-benzoxazol-2-yl)-5-(5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)-3-methoxyphenol is COc1cc(C23OCC(C)(C)C2(C(C)(C)C)OO3)cc(O)c1-c1nc2ccccc2o1.
What is the InChIKey of 2-(1,3-benzoxazol-2-yl)-5-(5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)-3-methoxyphenol?
The InChIKey is SZNRHBCMTUBMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO6/c1-21(2,3)24-22(4,5)13-28-23(24,30-31-24)14-11-16(26)19(18(12-14)27-6)20-25-15-9-7-8-10-17(15)29-20/h7-12,26H,13H2,1-6H3.
What are the key properties of 2-(1,3-benzoxazol-2-yl)-5-(5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)-3-methoxyphenol?
2-(1,3-benzoxazol-2-yl)-5-(5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)-3-methoxyphenol has a molecular weight of 425.48 g/mol, XLogP of 5.16, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-yl)-5-(5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)-3-methoxyphenol is sourced from PubChem (CID 136698281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).