1,1',4,5',5'-pentamethylspiro[5-oxabicyclo[2.1.0]pentane-2,6'-cyclohexene]

C14H22O — CID 538896

IUPAC1,1',4,5',5'-pentamethylspiro[5-oxabicyclo[2.1.0]pentane-2,6'-cyclohexene]
SMILESCC1=CCCC(C)(C)C12CC1(C)OC12C
InChIInChI=1S/C14H22O/c1-10-7-6-8-11(2,3)14(10)9-12(4)13(14,5)15-12/h7H,6,8-9H2,1-5H3
InChIKeyVWRLEYGMSWVWBQ-UHFFFAOYSA-N
MW206.33 g/mol
LogP3.69
Rot. Bonds

About 1,1',4,5',5'-pentamethylspiro[5-oxabicyclo[2.1.0]pentane-2,6'-cyclohexene]

1,1',4,5',5'-pentamethylspiro[5-oxabicyclo[2.1.0]pentane-2,6'-cyclohexene] (PubChem CID 538896) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is 1,1',4,5',5'-pentamethylspiro[5-oxabicyclo[2.1.0]pentane-2,6'-cyclohexene].

Molecular Properties

Compound Name1,1',4,5',5'-pentamethylspiro[5-oxabicyclo[2.1.0]pentane-2,6'-cyclohexene]
PubChem CID538896
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name1,1',4,5',5'-pentamethylspiro[5-oxabicyclo[2.1.0]pentane-2,6'-cyclohexene]
SMILESCC1=CCCC(C)(C)C12CC1(C)OC12C
InChIInChI=1S/C14H22O/c1-10-7-6-8-11(2,3)14(10)9-12(4)13(14,5)15-12/h7H,6,8-9H2,1-5H3
InChIKeyVWRLEYGMSWVWBQ-UHFFFAOYSA-N
XLogP3.69
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1',4,5',5'-pentamethylspiro[5-oxabicyclo[2.1.0]pentane-2,6'-cyclohexene]?
The IUPAC name of 1,1',4,5',5'-pentamethylspiro[5-oxabicyclo[2.1.0]pentane-2,6'-cyclohexene] (CID 538896) is 1,1',4,5',5'-pentamethylspiro[5-oxabicyclo[2.1.0]pentane-2,6'-cyclohexene].
What is the SMILES notation for 1,1',4,5',5'-pentamethylspiro[5-oxabicyclo[2.1.0]pentane-2,6'-cyclohexene]?
The canonical SMILES for 1,1',4,5',5'-pentamethylspiro[5-oxabicyclo[2.1.0]pentane-2,6'-cyclohexene] is CC1=CCCC(C)(C)C12CC1(C)OC12C.
What is the InChIKey of 1,1',4,5',5'-pentamethylspiro[5-oxabicyclo[2.1.0]pentane-2,6'-cyclohexene]?
The InChIKey is VWRLEYGMSWVWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O/c1-10-7-6-8-11(2,3)14(10)9-12(4)13(14,5)15-12/h7H,6,8-9H2,1-5H3.
What are the key properties of 1,1',4,5',5'-pentamethylspiro[5-oxabicyclo[2.1.0]pentane-2,6'-cyclohexene]?
1,1',4,5',5'-pentamethylspiro[5-oxabicyclo[2.1.0]pentane-2,6'-cyclohexene] has a molecular weight of 206.33 g/mol, XLogP of 3.69, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1',4,5',5'-pentamethylspiro[5-oxabicyclo[2.1.0]pentane-2,6'-cyclohexene] is sourced from PubChem (CID 538896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).