(1R,2R,4S,5S)-1,2,4-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one

C10H14O2 — CID 12669588

IUPAC(1R,2R,4S,5S)-1,2,4-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESC[C@@H]1C(=O)[C@H](C)[C@@]2(C)C=C[C@@H]1O2
InChIInChI=1S/C10H14O2/c1-6-8-4-5-10(3,12-8)7(2)9(6)11/h4-8H,1-3H3/t6-,7-,8-,10+/m0/s1
InChIKeyFDRSFUPXOBDUMX-AZQAYCESSA-N
MW166.22 g/mol
LogP1.55
Rot. Bonds

About (1R,2R,4S,5S)-1,2,4-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one

(1R,2R,4S,5S)-1,2,4-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 12669588) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (1R,2R,4S,5S)-1,2,4-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1R,2R,4S,5S)-1,2,4-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID12669588
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(1R,2R,4S,5S)-1,2,4-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESC[C@@H]1C(=O)[C@H](C)[C@@]2(C)C=C[C@@H]1O2
InChIInChI=1S/C10H14O2/c1-6-8-4-5-10(3,12-8)7(2)9(6)11/h4-8H,1-3H3/t6-,7-,8-,10+/m0/s1
InChIKeyFDRSFUPXOBDUMX-AZQAYCESSA-N
XLogP1.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.55
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 (1R,2R,4S,5S)-1,2,4-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1R,2R,4S,5S)-1,2,4-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 12669588) is (1R,2R,4S,5S)-1,2,4-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1R,2R,4S,5S)-1,2,4-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1R,2R,4S,5S)-1,2,4-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is C[C@@H]1C(=O)[C@H](C)[C@@]2(C)C=C[C@@H]1O2.
What is the InChIKey of (1R,2R,4S,5S)-1,2,4-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is FDRSFUPXOBDUMX-AZQAYCESSA-N. The full InChI is InChI=1S/C10H14O2/c1-6-8-4-5-10(3,12-8)7(2)9(6)11/h4-8H,1-3H3/t6-,7-,8-,10+/m0/s1.
What are the key properties of (1R,2R,4S,5S)-1,2,4-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
(1R,2R,4S,5S)-1,2,4-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 166.22 g/mol, XLogP of 1.55, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,5S)-1,2,4-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 12669588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).