4-tert-butylspiro[7-oxabicyclo[4.1.0]heptane-3,3'-oxetane]

C12H20O2 — CID 139927652

IUPAC4-tert-butylspiro[7-oxabicyclo[4.1.0]heptane-3,3'-oxetane]
SMILESCC(C)(C)C1CC2OC2CC12COC2
InChIInChI=1S/C12H20O2/c1-11(2,3)10-4-8-9(14-8)5-12(10)6-13-7-12/h8-10H,4-7H2,1-3H3
InChIKeyYMZLPLWXEAAINS-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.23
Rot. Bonds

About 4-tert-butylspiro[7-oxabicyclo[4.1.0]heptane-3,3'-oxetane]

4-tert-butylspiro[7-oxabicyclo[4.1.0]heptane-3,3'-oxetane] (PubChem CID 139927652) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 4-tert-butylspiro[7-oxabicyclo[4.1.0]heptane-3,3'-oxetane].

Molecular Properties

Compound Name4-tert-butylspiro[7-oxabicyclo[4.1.0]heptane-3,3'-oxetane]
PubChem CID139927652
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name4-tert-butylspiro[7-oxabicyclo[4.1.0]heptane-3,3'-oxetane]
SMILESCC(C)(C)C1CC2OC2CC12COC2
InChIInChI=1S/C12H20O2/c1-11(2,3)10-4-8-9(14-8)5-12(10)6-13-7-12/h8-10H,4-7H2,1-3H3
InChIKeyYMZLPLWXEAAINS-UHFFFAOYSA-N
XLogP2.23
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2,5-ditert-butyl-7-oxabicyclo[2.2.1]heptane
CID 90134284
(1S,3R,5R,7S)-1,7-dimethyl-4,8-dioxatricyclo[5.1.0.03,5]octane
CID 98095280
(7-tert-butyl-2-oxa-7-azaspiro[3.4]octan-5-yl)methanol
CID 176847731
4-(propoxymethyl)spiro[7-oxabicyclo[4.1.0]heptane-3,1'-cyclobutane]
CID 139927662
1,1,2-tritert-butylcyclopropane
CID 12714136
3,4-dimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
CID 154329896
3,3-bis(methoxymethyl)-6-oxabicyclo[3.1.0]hexane
CID 146049054
3,10-ditert-butyl-2,4,9,11,13-pentaoxadispiro[5.0.57.16]tridecane
CID 10590344
4-tert-butyl-3-methoxy-3-methyloxolane
CID 164933907
1,2-ditert-butyl-1-methylcyclopropane
CID 58388728
3-bromo-3-tert-butyloxetane
CID 116876355
1-(3-tert-butyloxetan-3-yl)-2-methylpropan-2-amine
CID 116869966

Frequently Asked Questions

What is the IUPAC name of 4-tert-butylspiro[7-oxabicyclo[4.1.0]heptane-3,3'-oxetane]?
The IUPAC name of 4-tert-butylspiro[7-oxabicyclo[4.1.0]heptane-3,3'-oxetane] (CID 139927652) is 4-tert-butylspiro[7-oxabicyclo[4.1.0]heptane-3,3'-oxetane].
What is the SMILES notation for 4-tert-butylspiro[7-oxabicyclo[4.1.0]heptane-3,3'-oxetane]?
The canonical SMILES for 4-tert-butylspiro[7-oxabicyclo[4.1.0]heptane-3,3'-oxetane] is CC(C)(C)C1CC2OC2CC12COC2.
What is the InChIKey of 4-tert-butylspiro[7-oxabicyclo[4.1.0]heptane-3,3'-oxetane]?
The InChIKey is YMZLPLWXEAAINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-11(2,3)10-4-8-9(14-8)5-12(10)6-13-7-12/h8-10H,4-7H2,1-3H3.
What are the key properties of 4-tert-butylspiro[7-oxabicyclo[4.1.0]heptane-3,3'-oxetane]?
4-tert-butylspiro[7-oxabicyclo[4.1.0]heptane-3,3'-oxetane] has a molecular weight of 196.29 g/mol, XLogP of 2.23, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylspiro[7-oxabicyclo[4.1.0]heptane-3,3'-oxetane] is sourced from PubChem (CID 139927652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).