spiro[bicyclo[2.2.1]heptane-2,2'-oxirane]

C8H12O — CID 4145845

IUPACspiro[bicyclo[2.2.1]heptane-2,2'-oxirane]
SMILESC1CC2CC1CC21CO1
InChIInChI=1S/C8H12O/c1-2-7-3-6(1)4-8(7)5-9-8/h6-7H,1-5H2
InChIKeyPTEQKBGZDDLLIY-UHFFFAOYSA-N
MW124.18 g/mol
LogP1.58
Rot. Bonds

About spiro[bicyclo[2.2.1]heptane-2,2'-oxirane]

spiro[bicyclo[2.2.1]heptane-2,2'-oxirane] (PubChem CID 4145845) has the molecular formula C8H12O and a molecular weight of 124.18 g/mol. Its IUPAC name is spiro[bicyclo[2.2.1]heptane-2,2'-oxirane].

Molecular Properties

Compound Namespiro[bicyclo[2.2.1]heptane-2,2'-oxirane]
PubChem CID4145845
Molecular FormulaC8H12O
Molecular Weight124.18 g/mol
Exact Mass124.09
IUPAC Namespiro[bicyclo[2.2.1]heptane-2,2'-oxirane]
SMILESC1CC2CC1CC21CO1
InChIInChI=1S/C8H12O/c1-2-7-3-6(1)4-8(7)5-9-8/h6-7H,1-5H2
InChIKeyPTEQKBGZDDLLIY-UHFFFAOYSA-N
XLogP1.58
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.18
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of spiro[bicyclo[2.2.1]heptane-2,2'-oxirane]?
The IUPAC name of spiro[bicyclo[2.2.1]heptane-2,2'-oxirane] (CID 4145845) is spiro[bicyclo[2.2.1]heptane-2,2'-oxirane].
What is the SMILES notation for spiro[bicyclo[2.2.1]heptane-2,2'-oxirane]?
The canonical SMILES for spiro[bicyclo[2.2.1]heptane-2,2'-oxirane] is C1CC2CC1CC21CO1.
What is the InChIKey of spiro[bicyclo[2.2.1]heptane-2,2'-oxirane]?
The InChIKey is PTEQKBGZDDLLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O/c1-2-7-3-6(1)4-8(7)5-9-8/h6-7H,1-5H2.
What are the key properties of spiro[bicyclo[2.2.1]heptane-2,2'-oxirane]?
spiro[bicyclo[2.2.1]heptane-2,2'-oxirane] has a molecular weight of 124.18 g/mol, XLogP of 1.58, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[bicyclo[2.2.1]heptane-2,2'-oxirane] is sourced from PubChem (CID 4145845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).