(2S,3aS,7aS)-spiro[3a,4,5,6,7,7a-hexahydro-3H-indene-2,3'-oxolane]-1,2'-dione

C12H16O3 — CID 135041407

IUPAC(2S,3aS,7aS)-spiro[3a,4,5,6,7,7a-hexahydro-3H-indene-2,3'-oxolane]-1,2'-dione
SMILESO=C1OCC[C@]12C[C@@H]1CCCC[C@@H]1C2=O
InChIInChI=1S/C12H16O3/c13-10-9-4-2-1-3-8(9)7-12(10)5-6-15-11(12)14/h8-9H,1-7H2/t8-,9-,12+/m0/s1
InChIKeyQXFKTCKROBSUQG-HOTUBEGUSA-N
MW208.26 g/mol
LogP1.70
Rot. Bonds

About (2S,3aS,7aS)-spiro[3a,4,5,6,7,7a-hexahydro-3H-indene-2,3'-oxolane]-1,2'-dione

(2S,3aS,7aS)-spiro[3a,4,5,6,7,7a-hexahydro-3H-indene-2,3'-oxolane]-1,2'-dione (PubChem CID 135041407) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is (2S,3aS,7aS)-spiro[3a,4,5,6,7,7a-hexahydro-3H-indene-2,3'-oxolane]-1,2'-dione.

Molecular Properties

Compound Name(2S,3aS,7aS)-spiro[3a,4,5,6,7,7a-hexahydro-3H-indene-2,3'-oxolane]-1,2'-dione
PubChem CID135041407
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name(2S,3aS,7aS)-spiro[3a,4,5,6,7,7a-hexahydro-3H-indene-2,3'-oxolane]-1,2'-dione
SMILESO=C1OCC[C@]12C[C@@H]1CCCC[C@@H]1C2=O
InChIInChI=1S/C12H16O3/c13-10-9-4-2-1-3-8(9)7-12(10)5-6-15-11(12)14/h8-9H,1-7H2/t8-,9-,12+/m0/s1
InChIKeyQXFKTCKROBSUQG-HOTUBEGUSA-N
XLogP1.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2S,3aS,7aS)-spiro[3a,4,5,6,7,7a-hexahydro-3H-indene-2,3'-oxolane]-1,2'-dione 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 (2S,3aS,7aS)-spiro[3a,4,5,6,7,7a-hexahydro-3H-indene-2,3'-oxolane]-1,2'-dione?
The IUPAC name of (2S,3aS,7aS)-spiro[3a,4,5,6,7,7a-hexahydro-3H-indene-2,3'-oxolane]-1,2'-dione (CID 135041407) is (2S,3aS,7aS)-spiro[3a,4,5,6,7,7a-hexahydro-3H-indene-2,3'-oxolane]-1,2'-dione.
What is the SMILES notation for (2S,3aS,7aS)-spiro[3a,4,5,6,7,7a-hexahydro-3H-indene-2,3'-oxolane]-1,2'-dione?
The canonical SMILES for (2S,3aS,7aS)-spiro[3a,4,5,6,7,7a-hexahydro-3H-indene-2,3'-oxolane]-1,2'-dione is O=C1OCC[C@]12C[C@@H]1CCCC[C@@H]1C2=O.
What is the InChIKey of (2S,3aS,7aS)-spiro[3a,4,5,6,7,7a-hexahydro-3H-indene-2,3'-oxolane]-1,2'-dione?
The InChIKey is QXFKTCKROBSUQG-HOTUBEGUSA-N. The full InChI is InChI=1S/C12H16O3/c13-10-9-4-2-1-3-8(9)7-12(10)5-6-15-11(12)14/h8-9H,1-7H2/t8-,9-,12+/m0/s1.
What are the key properties of (2S,3aS,7aS)-spiro[3a,4,5,6,7,7a-hexahydro-3H-indene-2,3'-oxolane]-1,2'-dione?
(2S,3aS,7aS)-spiro[3a,4,5,6,7,7a-hexahydro-3H-indene-2,3'-oxolane]-1,2'-dione has a molecular weight of 208.26 g/mol, XLogP of 1.70, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aS)-spiro[3a,4,5,6,7,7a-hexahydro-3H-indene-2,3'-oxolane]-1,2'-dione is sourced from PubChem (CID 135041407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).