(4aR,8aS)-4a-methoxy-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one

C9H12O4 — CID 102527702

IUPAC(4aR,8aS)-4a-methoxy-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one
SMILESCO[C@@]12C=CC(=O)C[C@@H]1OCCO2
InChIInChI=1S/C9H12O4/c1-11-9-3-2-7(10)6-8(9)12-4-5-13-9/h2-3,8H,4-6H2,1H3/t8-,9+/m0/s1
InChIKeyFDDCYBKEIWFAAD-DTWKUNHWSA-N
MW184.19 g/mol
LogP0.27
Rot. Bonds1

About (4aR,8aS)-4a-methoxy-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one

(4aR,8aS)-4a-methoxy-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one (PubChem CID 102527702) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is (4aR,8aS)-4a-methoxy-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one.

Molecular Properties

Compound Name(4aR,8aS)-4a-methoxy-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one
PubChem CID102527702
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name(4aR,8aS)-4a-methoxy-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one
SMILESCO[C@@]12C=CC(=O)C[C@@H]1OCCO2
InChIInChI=1S/C9H12O4/c1-11-9-3-2-7(10)6-8(9)12-4-5-13-9/h2-3,8H,4-6H2,1H3/t8-,9+/m0/s1
InChIKeyFDDCYBKEIWFAAD-DTWKUNHWSA-N
XLogP0.27
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aR,8aS)-4a-methoxy-2,3,8,8a-tetrahydro-1,4-benzodioxin-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 (4aR,8aS)-4a-methoxy-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one?
The IUPAC name of (4aR,8aS)-4a-methoxy-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one (CID 102527702) is (4aR,8aS)-4a-methoxy-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one.
What is the SMILES notation for (4aR,8aS)-4a-methoxy-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one?
The canonical SMILES for (4aR,8aS)-4a-methoxy-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one is CO[C@@]12C=CC(=O)C[C@@H]1OCCO2.
What is the InChIKey of (4aR,8aS)-4a-methoxy-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one?
The InChIKey is FDDCYBKEIWFAAD-DTWKUNHWSA-N. The full InChI is InChI=1S/C9H12O4/c1-11-9-3-2-7(10)6-8(9)12-4-5-13-9/h2-3,8H,4-6H2,1H3/t8-,9+/m0/s1.
What are the key properties of (4aR,8aS)-4a-methoxy-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one?
(4aR,8aS)-4a-methoxy-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one has a molecular weight of 184.19 g/mol, XLogP of 0.27, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-4a-methoxy-2,3,8,8a-tetrahydro-1,4-benzodioxin-7-one is sourced from PubChem (CID 102527702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).