(3R,7S)-7-ethenyl-5,5-dimethyl-1-oxaspiro[2.5]octane

C11H18O — CID 144849124

IUPAC(3R,7S)-7-ethenyl-5,5-dimethyl-1-oxaspiro[2.5]octane
SMILESC=C[C@H]1CC(C)(C)C[C@@]2(CO2)C1
InChIInChI=1S/C11H18O/c1-4-9-5-10(2,3)7-11(6-9)8-12-11/h4,9H,1,5-8H2,2-3H3/t9-,11+/m0/s1
InChIKeyOJAPFCHTUYPQKW-GXSJLCMTSA-N
MW166.26 g/mol
LogP2.77
Rot. Bonds1

About (3R,7S)-7-ethenyl-5,5-dimethyl-1-oxaspiro[2.5]octane

(3R,7S)-7-ethenyl-5,5-dimethyl-1-oxaspiro[2.5]octane (PubChem CID 144849124) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is (3R,7S)-7-ethenyl-5,5-dimethyl-1-oxaspiro[2.5]octane.

Molecular Properties

Compound Name(3R,7S)-7-ethenyl-5,5-dimethyl-1-oxaspiro[2.5]octane
PubChem CID144849124
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name(3R,7S)-7-ethenyl-5,5-dimethyl-1-oxaspiro[2.5]octane
SMILESC=C[C@H]1CC(C)(C)C[C@@]2(CO2)C1
InChIInChI=1S/C11H18O/c1-4-9-5-10(2,3)7-11(6-9)8-12-11/h4,9H,1,5-8H2,2-3H3/t9-,11+/m0/s1
InChIKeyOJAPFCHTUYPQKW-GXSJLCMTSA-N
XLogP2.77
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 52.77
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 (3R,7S)-7-ethenyl-5,5-dimethyl-1-oxaspiro[2.5]octane?
The IUPAC name of (3R,7S)-7-ethenyl-5,5-dimethyl-1-oxaspiro[2.5]octane (CID 144849124) is (3R,7S)-7-ethenyl-5,5-dimethyl-1-oxaspiro[2.5]octane.
What is the SMILES notation for (3R,7S)-7-ethenyl-5,5-dimethyl-1-oxaspiro[2.5]octane?
The canonical SMILES for (3R,7S)-7-ethenyl-5,5-dimethyl-1-oxaspiro[2.5]octane is C=C[C@H]1CC(C)(C)C[C@@]2(CO2)C1.
What is the InChIKey of (3R,7S)-7-ethenyl-5,5-dimethyl-1-oxaspiro[2.5]octane?
The InChIKey is OJAPFCHTUYPQKW-GXSJLCMTSA-N. The full InChI is InChI=1S/C11H18O/c1-4-9-5-10(2,3)7-11(6-9)8-12-11/h4,9H,1,5-8H2,2-3H3/t9-,11+/m0/s1.
What are the key properties of (3R,7S)-7-ethenyl-5,5-dimethyl-1-oxaspiro[2.5]octane?
(3R,7S)-7-ethenyl-5,5-dimethyl-1-oxaspiro[2.5]octane has a molecular weight of 166.26 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7S)-7-ethenyl-5,5-dimethyl-1-oxaspiro[2.5]octane is sourced from PubChem (CID 144849124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).