(1S,2S,4R)-spiro[bicyclo[2.2.1]heptane-2,2'-oxirane]

C8H12O — CID 642950

IUPAC(1S,2S,4R)-spiro[bicyclo[2.2.1]heptane-2,2'-oxirane]
SMILESC1C[C@H]2C[C@@H]1C[C@@]21CO1
InChIInChI=1S/C8H12O/c1-2-7-3-6(1)4-8(7)5-9-8/h6-7H,1-5H2/t6-,7+,8-/m1/s1
InChIKeyPTEQKBGZDDLLIY-GJMOJQLCSA-N
MW124.18 g/mol
LogP1.58
Rot. Bonds

About (1S,2S,4R)-spiro[bicyclo[2.2.1]heptane-2,2'-oxirane]

(1S,2S,4R)-spiro[bicyclo[2.2.1]heptane-2,2'-oxirane] (PubChem CID 642950) has the molecular formula C8H12O and a molecular weight of 124.18 g/mol. Its IUPAC name is (1S,2S,4R)-spiro[bicyclo[2.2.1]heptane-2,2'-oxirane].

Molecular Properties

Compound Name(1S,2S,4R)-spiro[bicyclo[2.2.1]heptane-2,2'-oxirane]
PubChem CID642950
Molecular FormulaC8H12O
Molecular Weight124.18 g/mol
Exact Mass124.09
IUPAC Name(1S,2S,4R)-spiro[bicyclo[2.2.1]heptane-2,2'-oxirane]
SMILESC1C[C@H]2C[C@@H]1C[C@@]21CO1
InChIInChI=1S/C8H12O/c1-2-7-3-6(1)4-8(7)5-9-8/h6-7H,1-5H2/t6-,7+,8-/m1/s1
InChIKeyPTEQKBGZDDLLIY-GJMOJQLCSA-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 (1S,2S,4R)-spiro[bicyclo[2.2.1]heptane-2,2'-oxirane]?
The IUPAC name of (1S,2S,4R)-spiro[bicyclo[2.2.1]heptane-2,2'-oxirane] (CID 642950) is (1S,2S,4R)-spiro[bicyclo[2.2.1]heptane-2,2'-oxirane].
What is the SMILES notation for (1S,2S,4R)-spiro[bicyclo[2.2.1]heptane-2,2'-oxirane]?
The canonical SMILES for (1S,2S,4R)-spiro[bicyclo[2.2.1]heptane-2,2'-oxirane] is C1C[C@H]2C[C@@H]1C[C@@]21CO1.
What is the InChIKey of (1S,2S,4R)-spiro[bicyclo[2.2.1]heptane-2,2'-oxirane]?
The InChIKey is PTEQKBGZDDLLIY-GJMOJQLCSA-N. The full InChI is InChI=1S/C8H12O/c1-2-7-3-6(1)4-8(7)5-9-8/h6-7H,1-5H2/t6-,7+,8-/m1/s1.
What are the key properties of (1S,2S,4R)-spiro[bicyclo[2.2.1]heptane-2,2'-oxirane]?
(1S,2S,4R)-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 (1S,2S,4R)-spiro[bicyclo[2.2.1]heptane-2,2'-oxirane] is sourced from PubChem (CID 642950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).