(1S,4R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]oct-5-ene

C10H16O — CID 11564505

IUPAC(1S,4R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]oct-5-ene
SMILESCC1(C)O[C@]2(C)C=C[C@H]1CC2
InChIInChI=1S/C10H16O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h4,6,8H,5,7H2,1-3H3/t8-,10+/m0/s1
InChIKeyLOOYOTLEOHYYOV-WCBMZHEXSA-N
MW152.24 g/mol
LogP2.52
Rot. Bonds

About (1S,4R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]oct-5-ene

(1S,4R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]oct-5-ene (PubChem CID 11564505) has the molecular formula C10H16O and a molecular weight of 152.24 g/mol. Its IUPAC name is (1S,4R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]oct-5-ene.

Molecular Properties

Compound Name(1S,4R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]oct-5-ene
PubChem CID11564505
Molecular FormulaC10H16O
Molecular Weight152.24 g/mol
Exact Mass152.12
IUPAC Name(1S,4R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]oct-5-ene
SMILESCC1(C)O[C@]2(C)C=C[C@H]1CC2
InChIInChI=1S/C10H16O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h4,6,8H,5,7H2,1-3H3/t8-,10+/m0/s1
InChIKeyLOOYOTLEOHYYOV-WCBMZHEXSA-N
XLogP2.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
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,4R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]oct-5-ene?
The IUPAC name of (1S,4R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]oct-5-ene (CID 11564505) is (1S,4R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]oct-5-ene.
What is the SMILES notation for (1S,4R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]oct-5-ene?
The canonical SMILES for (1S,4R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]oct-5-ene is CC1(C)O[C@]2(C)C=C[C@H]1CC2.
What is the InChIKey of (1S,4R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]oct-5-ene?
The InChIKey is LOOYOTLEOHYYOV-WCBMZHEXSA-N. The full InChI is InChI=1S/C10H16O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h4,6,8H,5,7H2,1-3H3/t8-,10+/m0/s1.
What are the key properties of (1S,4R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]oct-5-ene?
(1S,4R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]oct-5-ene has a molecular weight of 152.24 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,4R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]oct-5-ene is sourced from PubChem (CID 11564505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).