(1R,3S,4R,7R)-1-ethyl-3,7-dimethyl-5-methylidene-2-oxabicyclo[2.2.1]heptane

C11H18O — CID 59638521

IUPAC(1R,3S,4R,7R)-1-ethyl-3,7-dimethyl-5-methylidene-2-oxabicyclo[2.2.1]heptane
SMILESC=C1C[C@@]2(CC)O[C@@H](C)[C@@H]1[C@H]2C
InChIInChI=1S/C11H18O/c1-5-11-6-7(2)10(8(11)3)9(4)12-11/h8-10H,2,5-6H2,1,3-4H3/t8-,9+,10+,11-/m1/s1
InChIKeyQAAOPHSGKYETPL-VPOLOUISSA-N
MW166.26 g/mol
LogP2.77
Rot. Bonds1

About (1R,3S,4R,7R)-1-ethyl-3,7-dimethyl-5-methylidene-2-oxabicyclo[2.2.1]heptane

(1R,3S,4R,7R)-1-ethyl-3,7-dimethyl-5-methylidene-2-oxabicyclo[2.2.1]heptane (PubChem CID 59638521) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is (1R,3S,4R,7R)-1-ethyl-3,7-dimethyl-5-methylidene-2-oxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,3S,4R,7R)-1-ethyl-3,7-dimethyl-5-methylidene-2-oxabicyclo[2.2.1]heptane
PubChem CID59638521
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name(1R,3S,4R,7R)-1-ethyl-3,7-dimethyl-5-methylidene-2-oxabicyclo[2.2.1]heptane
SMILESC=C1C[C@@]2(CC)O[C@@H](C)[C@@H]1[C@H]2C
InChIInChI=1S/C11H18O/c1-5-11-6-7(2)10(8(11)3)9(4)12-11/h8-10H,2,5-6H2,1,3-4H3/t8-,9+,10+,11-/m1/s1
InChIKeyQAAOPHSGKYETPL-VPOLOUISSA-N
XLogP2.77
TPSA9.23 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'}

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4R,7R)-1-ethyl-3,7-dimethyl-5-methylidene-2-oxabicyclo[2.2.1]heptane?
The IUPAC name of (1R,3S,4R,7R)-1-ethyl-3,7-dimethyl-5-methylidene-2-oxabicyclo[2.2.1]heptane (CID 59638521) is (1R,3S,4R,7R)-1-ethyl-3,7-dimethyl-5-methylidene-2-oxabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,3S,4R,7R)-1-ethyl-3,7-dimethyl-5-methylidene-2-oxabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,3S,4R,7R)-1-ethyl-3,7-dimethyl-5-methylidene-2-oxabicyclo[2.2.1]heptane is C=C1C[C@@]2(CC)O[C@@H](C)[C@@H]1[C@H]2C.
What is the InChIKey of (1R,3S,4R,7R)-1-ethyl-3,7-dimethyl-5-methylidene-2-oxabicyclo[2.2.1]heptane?
The InChIKey is QAAOPHSGKYETPL-VPOLOUISSA-N. The full InChI is InChI=1S/C11H18O/c1-5-11-6-7(2)10(8(11)3)9(4)12-11/h8-10H,2,5-6H2,1,3-4H3/t8-,9+,10+,11-/m1/s1.
What are the key properties of (1R,3S,4R,7R)-1-ethyl-3,7-dimethyl-5-methylidene-2-oxabicyclo[2.2.1]heptane?
(1R,3S,4R,7R)-1-ethyl-3,7-dimethyl-5-methylidene-2-oxabicyclo[2.2.1]heptane 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 (1R,3S,4R,7R)-1-ethyl-3,7-dimethyl-5-methylidene-2-oxabicyclo[2.2.1]heptane is sourced from PubChem (CID 59638521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).