(1S,2R,4R)-2-ethenyl-1-methoxybicyclo[2.2.2]oct-5-en-2-olate

C11H15O2- — CID 101095684

IUPAC(1S,2R,4R)-2-ethenyl-1-methoxybicyclo[2.2.2]oct-5-en-2-olate
SMILESC=C[C@]1([O-])C[C@@H]2C=C[C@@]1(OC)CC2
InChIInChI=1S/C11H15O2/c1-3-10(12)8-9-4-6-11(10,13-2)7-5-9/h3-4,6,9H,1,5,7-8H2,2H3/q-1/t9-,10+,11-/m1/s1
InChIKeyCIXMBAWWYAJNND-OUAUKWLOSA-N
MW179.24 g/mol
LogP1.03
Rot. Bonds2

About (1S,2R,4R)-2-ethenyl-1-methoxybicyclo[2.2.2]oct-5-en-2-olate

(1S,2R,4R)-2-ethenyl-1-methoxybicyclo[2.2.2]oct-5-en-2-olate (PubChem CID 101095684) has the molecular formula C11H15O2- and a molecular weight of 179.24 g/mol. Its IUPAC name is (1S,2R,4R)-2-ethenyl-1-methoxybicyclo[2.2.2]oct-5-en-2-olate.

Molecular Properties

Compound Name(1S,2R,4R)-2-ethenyl-1-methoxybicyclo[2.2.2]oct-5-en-2-olate
PubChem CID101095684
Molecular FormulaC11H15O2-
Molecular Weight179.24 g/mol
Exact Mass179.11
IUPAC Name(1S,2R,4R)-2-ethenyl-1-methoxybicyclo[2.2.2]oct-5-en-2-olate
SMILESC=C[C@]1([O-])C[C@@H]2C=C[C@@]1(OC)CC2
InChIInChI=1S/C11H15O2/c1-3-10(12)8-9-4-6-11(10,13-2)7-5-9/h3-4,6,9H,1,5,7-8H2,2H3/q-1/t9-,10+,11-/m1/s1
InChIKeyCIXMBAWWYAJNND-OUAUKWLOSA-N
XLogP1.03
TPSA32.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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,2R,4R)-2-ethenyl-1-methoxybicyclo[2.2.2]oct-5-en-2-olate?
The IUPAC name of (1S,2R,4R)-2-ethenyl-1-methoxybicyclo[2.2.2]oct-5-en-2-olate (CID 101095684) is (1S,2R,4R)-2-ethenyl-1-methoxybicyclo[2.2.2]oct-5-en-2-olate.
What is the SMILES notation for (1S,2R,4R)-2-ethenyl-1-methoxybicyclo[2.2.2]oct-5-en-2-olate?
The canonical SMILES for (1S,2R,4R)-2-ethenyl-1-methoxybicyclo[2.2.2]oct-5-en-2-olate is C=C[C@]1([O-])C[C@@H]2C=C[C@@]1(OC)CC2.
What is the InChIKey of (1S,2R,4R)-2-ethenyl-1-methoxybicyclo[2.2.2]oct-5-en-2-olate?
The InChIKey is CIXMBAWWYAJNND-OUAUKWLOSA-N. The full InChI is InChI=1S/C11H15O2/c1-3-10(12)8-9-4-6-11(10,13-2)7-5-9/h3-4,6,9H,1,5,7-8H2,2H3/q-1/t9-,10+,11-/m1/s1.
What are the key properties of (1S,2R,4R)-2-ethenyl-1-methoxybicyclo[2.2.2]oct-5-en-2-olate?
(1S,2R,4R)-2-ethenyl-1-methoxybicyclo[2.2.2]oct-5-en-2-olate has a molecular weight of 179.24 g/mol, XLogP of 1.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R)-2-ethenyl-1-methoxybicyclo[2.2.2]oct-5-en-2-olate is sourced from PubChem (CID 101095684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).