(1'S,4'S)-spiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]-2'-one

C9H12O3 — CID 130833210

IUPAC(1'S,4'S)-spiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]-2'-one
SMILESO=C1C[C@@H]2C[C@H]1CC21OCCO1
InChIInChI=1S/C9H12O3/c10-8-4-7-3-6(8)5-9(7)11-1-2-12-9/h6-7H,1-5H2/t6-,7-/m0/s1
InChIKeyAHODDELHXDJTTC-BQBZGAKWSA-N
MW168.19 g/mol
LogP0.73
Rot. Bonds

About (1'S,4'S)-spiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]-2'-one

(1'S,4'S)-spiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]-2'-one (PubChem CID 130833210) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is (1'S,4'S)-spiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]-2'-one.

Molecular Properties

Compound Name(1'S,4'S)-spiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]-2'-one
PubChem CID130833210
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name(1'S,4'S)-spiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]-2'-one
SMILESO=C1C[C@@H]2C[C@H]1CC21OCCO1
InChIInChI=1S/C9H12O3/c10-8-4-7-3-6(8)5-9(7)11-1-2-12-9/h6-7H,1-5H2/t6-,7-/m0/s1
InChIKeyAHODDELHXDJTTC-BQBZGAKWSA-N
XLogP0.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1'S,4'S)-spiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]-2'-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 (1'S,4'S)-spiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]-2'-one?
The IUPAC name of (1'S,4'S)-spiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]-2'-one (CID 130833210) is (1'S,4'S)-spiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]-2'-one.
What is the SMILES notation for (1'S,4'S)-spiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]-2'-one?
The canonical SMILES for (1'S,4'S)-spiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]-2'-one is O=C1C[C@@H]2C[C@H]1CC21OCCO1.
What is the InChIKey of (1'S,4'S)-spiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]-2'-one?
The InChIKey is AHODDELHXDJTTC-BQBZGAKWSA-N. The full InChI is InChI=1S/C9H12O3/c10-8-4-7-3-6(8)5-9(7)11-1-2-12-9/h6-7H,1-5H2/t6-,7-/m0/s1.
What are the key properties of (1'S,4'S)-spiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]-2'-one?
(1'S,4'S)-spiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]-2'-one has a molecular weight of 168.19 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 (1'S,4'S)-spiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]-2'-one is sourced from PubChem (CID 130833210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).