(1R,4R,5S)-4-methyl-2,9-dioxabicyclo[3.3.1]nonan-7-one

C8H12O3 — CID 13429346

IUPAC(1R,4R,5S)-4-methyl-2,9-dioxabicyclo[3.3.1]nonan-7-one
SMILESC[C@@H]1CO[C@H]2CC(=O)C[C@@H]1O2
InChIInChI=1S/C8H12O3/c1-5-4-10-8-3-6(9)2-7(5)11-8/h5,7-8H,2-4H2,1H3/t5-,7+,8-/m1/s1
InChIKeyDXUVEDKKCVVSCC-MHSYXAOVSA-N
MW156.18 g/mol
LogP0.73
Rot. Bonds

About (1R,4R,5S)-4-methyl-2,9-dioxabicyclo[3.3.1]nonan-7-one

(1R,4R,5S)-4-methyl-2,9-dioxabicyclo[3.3.1]nonan-7-one (PubChem CID 13429346) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is (1R,4R,5S)-4-methyl-2,9-dioxabicyclo[3.3.1]nonan-7-one.

Molecular Properties

Compound Name(1R,4R,5S)-4-methyl-2,9-dioxabicyclo[3.3.1]nonan-7-one
PubChem CID13429346
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name(1R,4R,5S)-4-methyl-2,9-dioxabicyclo[3.3.1]nonan-7-one
SMILESC[C@@H]1CO[C@H]2CC(=O)C[C@@H]1O2
InChIInChI=1S/C8H12O3/c1-5-4-10-8-3-6(9)2-7(5)11-8/h5,7-8H,2-4H2,1H3/t5-,7+,8-/m1/s1
InChIKeyDXUVEDKKCVVSCC-MHSYXAOVSA-N
XLogP0.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,4R,5S)-4-methyl-2,9-dioxabicyclo[3.3.1]nonan-7-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,4R,5S)-4-methyl-2,9-dioxabicyclo[3.3.1]nonan-7-one?
The IUPAC name of (1R,4R,5S)-4-methyl-2,9-dioxabicyclo[3.3.1]nonan-7-one (CID 13429346) is (1R,4R,5S)-4-methyl-2,9-dioxabicyclo[3.3.1]nonan-7-one.
What is the SMILES notation for (1R,4R,5S)-4-methyl-2,9-dioxabicyclo[3.3.1]nonan-7-one?
The canonical SMILES for (1R,4R,5S)-4-methyl-2,9-dioxabicyclo[3.3.1]nonan-7-one is C[C@@H]1CO[C@H]2CC(=O)C[C@@H]1O2.
What is the InChIKey of (1R,4R,5S)-4-methyl-2,9-dioxabicyclo[3.3.1]nonan-7-one?
The InChIKey is DXUVEDKKCVVSCC-MHSYXAOVSA-N. The full InChI is InChI=1S/C8H12O3/c1-5-4-10-8-3-6(9)2-7(5)11-8/h5,7-8H,2-4H2,1H3/t5-,7+,8-/m1/s1.
What are the key properties of (1R,4R,5S)-4-methyl-2,9-dioxabicyclo[3.3.1]nonan-7-one?
(1R,4R,5S)-4-methyl-2,9-dioxabicyclo[3.3.1]nonan-7-one has a molecular weight of 156.18 g/mol, XLogP of 0.73, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S)-4-methyl-2,9-dioxabicyclo[3.3.1]nonan-7-one is sourced from PubChem (CID 13429346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).