5-tert-butyl-1-(3-methoxynaphthalen-2-yl)-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptane

C21H26O4 — CID 102319382

IUPAC5-tert-butyl-1-(3-methoxynaphthalen-2-yl)-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptane
SMILESCOc1cc2ccccc2cc1C12OCC(C)(C)C1(C(C)(C)C)OO2
InChIInChI=1S/C21H26O4/c1-18(2,3)21-19(4,5)13-23-20(21,24-25-21)16-11-14-9-7-8-10-15(14)12-17(16)22-6/h7-12H,13H2,1-6H3
InChIKeyCBAHUDWOPPMWAZ-UHFFFAOYSA-N
MW342.44 g/mol
LogP4.80
Rot. Bonds2

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

5-tert-butyl-1-(3-methoxynaphthalen-2-yl)-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptane (PubChem CID 102319382) has the molecular formula C21H26O4 and a molecular weight of 342.44 g/mol. Its IUPAC name is 5-tert-butyl-1-(3-methoxynaphthalen-2-yl)-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptane.

Molecular Properties

Compound Name5-tert-butyl-1-(3-methoxynaphthalen-2-yl)-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptane
PubChem CID102319382
Molecular FormulaC21H26O4
Molecular Weight342.44 g/mol
Exact Mass342.18
IUPAC Name5-tert-butyl-1-(3-methoxynaphthalen-2-yl)-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptane
SMILESCOc1cc2ccccc2cc1C12OCC(C)(C)C1(C(C)(C)C)OO2
InChIInChI=1S/C21H26O4/c1-18(2,3)21-19(4,5)13-23-20(21,24-25-21)16-11-14-9-7-8-10-15(14)12-17(16)22-6/h7-12H,13H2,1-6H3
InChIKeyCBAHUDWOPPMWAZ-UHFFFAOYSA-N
XLogP4.80
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-(3-methoxynaphthalen-2-yl)-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptane?
The IUPAC name of 5-tert-butyl-1-(3-methoxynaphthalen-2-yl)-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptane (CID 102319382) is 5-tert-butyl-1-(3-methoxynaphthalen-2-yl)-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptane.
What is the SMILES notation for 5-tert-butyl-1-(3-methoxynaphthalen-2-yl)-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptane?
The canonical SMILES for 5-tert-butyl-1-(3-methoxynaphthalen-2-yl)-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptane is COc1cc2ccccc2cc1C12OCC(C)(C)C1(C(C)(C)C)OO2.
What is the InChIKey of 5-tert-butyl-1-(3-methoxynaphthalen-2-yl)-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptane?
The InChIKey is CBAHUDWOPPMWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O4/c1-18(2,3)21-19(4,5)13-23-20(21,24-25-21)16-11-14-9-7-8-10-15(14)12-17(16)22-6/h7-12H,13H2,1-6H3.
What are the key properties of 5-tert-butyl-1-(3-methoxynaphthalen-2-yl)-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptane?
5-tert-butyl-1-(3-methoxynaphthalen-2-yl)-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptane has a molecular weight of 342.44 g/mol, XLogP of 4.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-(3-methoxynaphthalen-2-yl)-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptane is sourced from PubChem (CID 102319382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).