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

C11H16O4 — CID 15194324

IUPAC(1R,2S,4R,5S)-1,5-bis(hydroxymethyl)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESC[C@@H]1C(=O)[C@H](C)[C@]2(CO)C=C[C@@]1(CO)O2
InChIInChI=1S/C11H16O4/c1-7-9(14)8(2)11(6-13)4-3-10(7,5-12)15-11/h3-4,7-8,12-13H,5-6H2,1-2H3/t7-,8+,10+,11-
InChIKeyQCBPJXGTJATFEM-YDRMRZIKSA-N
MW212.24 g/mol
LogP-0.11
Rot. Bonds2

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

(1R,2S,4R,5S)-1,5-bis(hydroxymethyl)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 15194324) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is (1R,2S,4R,5S)-1,5-bis(hydroxymethyl)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1R,2S,4R,5S)-1,5-bis(hydroxymethyl)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID15194324
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name(1R,2S,4R,5S)-1,5-bis(hydroxymethyl)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESC[C@@H]1C(=O)[C@H](C)[C@]2(CO)C=C[C@@]1(CO)O2
InChIInChI=1S/C11H16O4/c1-7-9(14)8(2)11(6-13)4-3-10(7,5-12)15-11/h3-4,7-8,12-13H,5-6H2,1-2H3/t7-,8+,10+,11-
InChIKeyQCBPJXGTJATFEM-YDRMRZIKSA-N
XLogP-0.11
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2S,4R,5S)-1,5-bis(hydroxymethyl)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,5S)-1,5-bis(hydroxymethyl)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1R,2S,4R,5S)-1,5-bis(hydroxymethyl)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 15194324) is (1R,2S,4R,5S)-1,5-bis(hydroxymethyl)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1R,2S,4R,5S)-1,5-bis(hydroxymethyl)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1R,2S,4R,5S)-1,5-bis(hydroxymethyl)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is C[C@@H]1C(=O)[C@H](C)[C@]2(CO)C=C[C@@]1(CO)O2.
What is the InChIKey of (1R,2S,4R,5S)-1,5-bis(hydroxymethyl)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is QCBPJXGTJATFEM-YDRMRZIKSA-N. The full InChI is InChI=1S/C11H16O4/c1-7-9(14)8(2)11(6-13)4-3-10(7,5-12)15-11/h3-4,7-8,12-13H,5-6H2,1-2H3/t7-,8+,10+,11-.
What are the key properties of (1R,2S,4R,5S)-1,5-bis(hydroxymethyl)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
(1R,2S,4R,5S)-1,5-bis(hydroxymethyl)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 212.24 g/mol, XLogP of -0.11, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,5S)-1,5-bis(hydroxymethyl)-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 15194324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).