(1R,5S)-1-(dimethoxymethyl)-5-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one

C11H16O4 — CID 10512714

IUPAC(1R,5S)-1-(dimethoxymethyl)-5-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCOC(OC)[C@]12C=C[C@](C)(CC(=O)C1)O2
InChIInChI=1S/C11H16O4/c1-10-4-5-11(15-10,7-8(12)6-10)9(13-2)14-3/h4-5,9H,6-7H2,1-3H3/t10-,11+/m1/s1
InChIKeyXZQMAQLKSZLADB-MNOVXSKESA-N
MW212.25 g/mol
LogP1.05
Rot. Bonds3

About (1R,5S)-1-(dimethoxymethyl)-5-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one

(1R,5S)-1-(dimethoxymethyl)-5-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 10512714) has the molecular formula C11H16O4 and a molecular weight of 212.25 g/mol. Its IUPAC name is (1R,5S)-1-(dimethoxymethyl)-5-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1R,5S)-1-(dimethoxymethyl)-5-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID10512714
Molecular FormulaC11H16O4
Molecular Weight212.25 g/mol
Exact Mass212.10
IUPAC Name(1R,5S)-1-(dimethoxymethyl)-5-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCOC(OC)[C@]12C=C[C@](C)(CC(=O)C1)O2
InChIInChI=1S/C11H16O4/c1-10-4-5-11(15-10,7-8(12)6-10)9(13-2)14-3/h4-5,9H,6-7H2,1-3H3/t10-,11+/m1/s1
InChIKeyXZQMAQLKSZLADB-MNOVXSKESA-N
XLogP1.05
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-1-(dimethoxymethyl)-5-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1R,5S)-1-(dimethoxymethyl)-5-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 10512714) is (1R,5S)-1-(dimethoxymethyl)-5-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1R,5S)-1-(dimethoxymethyl)-5-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1R,5S)-1-(dimethoxymethyl)-5-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is COC(OC)[C@]12C=C[C@](C)(CC(=O)C1)O2.
What is the InChIKey of (1R,5S)-1-(dimethoxymethyl)-5-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is XZQMAQLKSZLADB-MNOVXSKESA-N. The full InChI is InChI=1S/C11H16O4/c1-10-4-5-11(15-10,7-8(12)6-10)9(13-2)14-3/h4-5,9H,6-7H2,1-3H3/t10-,11+/m1/s1.
What are the key properties of (1R,5S)-1-(dimethoxymethyl)-5-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
(1R,5S)-1-(dimethoxymethyl)-5-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 212.25 g/mol, XLogP of 1.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-1-(dimethoxymethyl)-5-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 10512714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).