(3R,5S)-4,4,5-trimethyl-8-methylidene-1-oxaspiro[2.5]octane

C11H18O — CID 57221138

IUPAC(3R,5S)-4,4,5-trimethyl-8-methylidene-1-oxaspiro[2.5]octane
SMILESC=C1CC[C@H](C)C(C)(C)[C@@]12CO2
InChIInChI=1S/C11H18O/c1-8-5-6-9(2)11(7-12-11)10(8,3)4/h8H,2,5-7H2,1,3-4H3/t8-,11+/m0/s1
InChIKeyXUHKKSCWLMUXTB-GZMMTYOYSA-N
MW166.26 g/mol
LogP2.77
Rot. Bonds

About (3R,5S)-4,4,5-trimethyl-8-methylidene-1-oxaspiro[2.5]octane

(3R,5S)-4,4,5-trimethyl-8-methylidene-1-oxaspiro[2.5]octane (PubChem CID 57221138) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is (3R,5S)-4,4,5-trimethyl-8-methylidene-1-oxaspiro[2.5]octane.

Molecular Properties

Compound Name(3R,5S)-4,4,5-trimethyl-8-methylidene-1-oxaspiro[2.5]octane
PubChem CID57221138
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name(3R,5S)-4,4,5-trimethyl-8-methylidene-1-oxaspiro[2.5]octane
SMILESC=C1CC[C@H](C)C(C)(C)[C@@]12CO2
InChIInChI=1S/C11H18O/c1-8-5-6-9(2)11(7-12-11)10(8,3)4/h8H,2,5-7H2,1,3-4H3/t8-,11+/m0/s1
InChIKeyXUHKKSCWLMUXTB-GZMMTYOYSA-N
XLogP2.77
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
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,5S)-4,4,5-trimethyl-8-methylidene-1-oxaspiro[2.5]octane?
The IUPAC name of (3R,5S)-4,4,5-trimethyl-8-methylidene-1-oxaspiro[2.5]octane (CID 57221138) is (3R,5S)-4,4,5-trimethyl-8-methylidene-1-oxaspiro[2.5]octane.
What is the SMILES notation for (3R,5S)-4,4,5-trimethyl-8-methylidene-1-oxaspiro[2.5]octane?
The canonical SMILES for (3R,5S)-4,4,5-trimethyl-8-methylidene-1-oxaspiro[2.5]octane is C=C1CC[C@H](C)C(C)(C)[C@@]12CO2.
What is the InChIKey of (3R,5S)-4,4,5-trimethyl-8-methylidene-1-oxaspiro[2.5]octane?
The InChIKey is XUHKKSCWLMUXTB-GZMMTYOYSA-N. The full InChI is InChI=1S/C11H18O/c1-8-5-6-9(2)11(7-12-11)10(8,3)4/h8H,2,5-7H2,1,3-4H3/t8-,11+/m0/s1.
What are the key properties of (3R,5S)-4,4,5-trimethyl-8-methylidene-1-oxaspiro[2.5]octane?
(3R,5S)-4,4,5-trimethyl-8-methylidene-1-oxaspiro[2.5]octane has a molecular weight of 166.26 g/mol, XLogP of 2.77, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-4,4,5-trimethyl-8-methylidene-1-oxaspiro[2.5]octane is sourced from PubChem (CID 57221138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).