(1S,4S,5S)-spiro[bicyclo[2.2.2]oct-2-ene-5,2'-oxolane]

C11H16O — CID 101097202

IUPAC(1S,4S,5S)-spiro[bicyclo[2.2.2]oct-2-ene-5,2'-oxolane]
SMILESC1=C[C@@H]2CC[C@H]1C[C@@]21CCCO1
InChIInChI=1S/C11H16O/c1-6-11(12-7-1)8-9-2-4-10(11)5-3-9/h2,4,9-10H,1,3,5-8H2/t9-,10+,11-/m0/s1
InChIKeyCMQMBZUURCMDNW-AXFHLTTASA-N
MW164.25 g/mol
LogP2.52
Rot. Bonds

About (1S,4S,5S)-spiro[bicyclo[2.2.2]oct-2-ene-5,2'-oxolane]

(1S,4S,5S)-spiro[bicyclo[2.2.2]oct-2-ene-5,2'-oxolane] (PubChem CID 101097202) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is (1S,4S,5S)-spiro[bicyclo[2.2.2]oct-2-ene-5,2'-oxolane].

Molecular Properties

Compound Name(1S,4S,5S)-spiro[bicyclo[2.2.2]oct-2-ene-5,2'-oxolane]
PubChem CID101097202
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Name(1S,4S,5S)-spiro[bicyclo[2.2.2]oct-2-ene-5,2'-oxolane]
SMILESC1=C[C@@H]2CC[C@H]1C[C@@]21CCCO1
InChIInChI=1S/C11H16O/c1-6-11(12-7-1)8-9-2-4-10(11)5-3-9/h2,4,9-10H,1,3,5-8H2/t9-,10+,11-/m0/s1
InChIKeyCMQMBZUURCMDNW-AXFHLTTASA-N
XLogP2.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5S)-spiro[bicyclo[2.2.2]oct-2-ene-5,2'-oxolane]?
The IUPAC name of (1S,4S,5S)-spiro[bicyclo[2.2.2]oct-2-ene-5,2'-oxolane] (CID 101097202) is (1S,4S,5S)-spiro[bicyclo[2.2.2]oct-2-ene-5,2'-oxolane].
What is the SMILES notation for (1S,4S,5S)-spiro[bicyclo[2.2.2]oct-2-ene-5,2'-oxolane]?
The canonical SMILES for (1S,4S,5S)-spiro[bicyclo[2.2.2]oct-2-ene-5,2'-oxolane] is C1=C[C@@H]2CC[C@H]1C[C@@]21CCCO1.
What is the InChIKey of (1S,4S,5S)-spiro[bicyclo[2.2.2]oct-2-ene-5,2'-oxolane]?
The InChIKey is CMQMBZUURCMDNW-AXFHLTTASA-N. The full InChI is InChI=1S/C11H16O/c1-6-11(12-7-1)8-9-2-4-10(11)5-3-9/h2,4,9-10H,1,3,5-8H2/t9-,10+,11-/m0/s1.
What are the key properties of (1S,4S,5S)-spiro[bicyclo[2.2.2]oct-2-ene-5,2'-oxolane]?
(1S,4S,5S)-spiro[bicyclo[2.2.2]oct-2-ene-5,2'-oxolane] has a molecular weight of 164.25 g/mol, XLogP of 2.52, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5S)-spiro[bicyclo[2.2.2]oct-2-ene-5,2'-oxolane] is sourced from PubChem (CID 101097202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).