(3aR,6S,6aS)-6-(methoxymethoxy)-1,3a,6,6a-tetrahydrocyclopenta[c]furan-3-one

C9H12O4 — CID 172645650

IUPAC(3aR,6S,6aS)-6-(methoxymethoxy)-1,3a,6,6a-tetrahydrocyclopenta[c]furan-3-one
SMILESCOCO[C@H]1C=C[C@H]2C(=O)OC[C@@H]12
InChIInChI=1S/C9H12O4/c1-11-5-13-8-3-2-6-7(8)4-12-9(6)10/h2-3,6-8H,4-5H2,1H3/t6-,7-,8+/m1/s1
InChIKeyXRUIACFZPFGNDT-PRJMDXOYSA-N
MW184.19 g/mol
LogP0.33
Rot. Bonds3

About (3aR,6S,6aS)-6-(methoxymethoxy)-1,3a,6,6a-tetrahydrocyclopenta[c]furan-3-one

(3aR,6S,6aS)-6-(methoxymethoxy)-1,3a,6,6a-tetrahydrocyclopenta[c]furan-3-one (PubChem CID 172645650) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is (3aR,6S,6aS)-6-(methoxymethoxy)-1,3a,6,6a-tetrahydrocyclopenta[c]furan-3-one.

Molecular Properties

Compound Name(3aR,6S,6aS)-6-(methoxymethoxy)-1,3a,6,6a-tetrahydrocyclopenta[c]furan-3-one
PubChem CID172645650
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name(3aR,6S,6aS)-6-(methoxymethoxy)-1,3a,6,6a-tetrahydrocyclopenta[c]furan-3-one
SMILESCOCO[C@H]1C=C[C@H]2C(=O)OC[C@@H]12
InChIInChI=1S/C9H12O4/c1-11-5-13-8-3-2-6-7(8)4-12-9(6)10/h2-3,6-8H,4-5H2,1H3/t6-,7-,8+/m1/s1
InChIKeyXRUIACFZPFGNDT-PRJMDXOYSA-N
XLogP0.33
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.33
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'}

Analyze (3aR,6S,6aS)-6-(methoxymethoxy)-1,3a,6,6a-tetrahydrocyclopenta[c]furan-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 (3aR,6S,6aS)-6-(methoxymethoxy)-1,3a,6,6a-tetrahydrocyclopenta[c]furan-3-one?
The IUPAC name of (3aR,6S,6aS)-6-(methoxymethoxy)-1,3a,6,6a-tetrahydrocyclopenta[c]furan-3-one (CID 172645650) is (3aR,6S,6aS)-6-(methoxymethoxy)-1,3a,6,6a-tetrahydrocyclopenta[c]furan-3-one.
What is the SMILES notation for (3aR,6S,6aS)-6-(methoxymethoxy)-1,3a,6,6a-tetrahydrocyclopenta[c]furan-3-one?
The canonical SMILES for (3aR,6S,6aS)-6-(methoxymethoxy)-1,3a,6,6a-tetrahydrocyclopenta[c]furan-3-one is COCO[C@H]1C=C[C@H]2C(=O)OC[C@@H]12.
What is the InChIKey of (3aR,6S,6aS)-6-(methoxymethoxy)-1,3a,6,6a-tetrahydrocyclopenta[c]furan-3-one?
The InChIKey is XRUIACFZPFGNDT-PRJMDXOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-11-5-13-8-3-2-6-7(8)4-12-9(6)10/h2-3,6-8H,4-5H2,1H3/t6-,7-,8+/m1/s1.
What are the key properties of (3aR,6S,6aS)-6-(methoxymethoxy)-1,3a,6,6a-tetrahydrocyclopenta[c]furan-3-one?
(3aR,6S,6aS)-6-(methoxymethoxy)-1,3a,6,6a-tetrahydrocyclopenta[c]furan-3-one has a molecular weight of 184.19 g/mol, XLogP of 0.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,6aS)-6-(methoxymethoxy)-1,3a,6,6a-tetrahydrocyclopenta[c]furan-3-one is sourced from PubChem (CID 172645650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).