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

C9H10O3 — CID 170558722

IUPAC(1'S,4'S)-spiro[1,3-dioxole-2,5'-bicyclo[2.2.1]heptane]-2'-one
SMILESO=C1C[C@@H]2C[C@H]1CC21OC=CO1
InChIInChI=1S/C9H10O3/c10-8-4-7-3-6(8)5-9(7)11-1-2-12-9/h1-2,6-7H,3-5H2/t6-,7-/m0/s1
InChIKeyJNNMSXUDQGMBAQ-BQBZGAKWSA-N
MW166.18 g/mol
LogP1.20
Rot. Bonds

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

(1'S,4'S)-spiro[1,3-dioxole-2,5'-bicyclo[2.2.1]heptane]-2'-one (PubChem CID 170558722) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is (1'S,4'S)-spiro[1,3-dioxole-2,5'-bicyclo[2.2.1]heptane]-2'-one.

Molecular Properties

Compound Name(1'S,4'S)-spiro[1,3-dioxole-2,5'-bicyclo[2.2.1]heptane]-2'-one
PubChem CID170558722
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name(1'S,4'S)-spiro[1,3-dioxole-2,5'-bicyclo[2.2.1]heptane]-2'-one
SMILESO=C1C[C@@H]2C[C@H]1CC21OC=CO1
InChIInChI=1S/C9H10O3/c10-8-4-7-3-6(8)5-9(7)11-1-2-12-9/h1-2,6-7H,3-5H2/t6-,7-/m0/s1
InChIKeyJNNMSXUDQGMBAQ-BQBZGAKWSA-N
XLogP1.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1'S,4'S)-spiro[1,3-dioxole-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

Related Compounds

(3aR,5R,6aR)-5,6a-diphenyl-3a,4,5,6-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 15259021
2,6,6-trimethylbicyclo[3.1.1]heptan-3-one
CID 11038
(1S)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one
CID 122598312
(1S,5R)-3-fluorotricyclo[3.3.1.03,7]nonan-9-one
CID 10654444
1-(phosphanylamino)tricyclo[4.3.1.13,8]undecan-4-one
CID 71042724
tricyclo[6.3.1.01,6]dodecan-9-one
CID 130036870
4-thiatricyclo[5.2.1.02,6]deca-2,5-dien-8-one
CID 130036291
(1'S,4'R)-spiro[1,3-dioxolane-2,6'-bicyclo[2.2.1]heptane]-2'-one
CID 131162623
5-oxabicyclo[2.1.1]hexan-2-one
CID 171036086
(1S,5R)-2-(2,2-dimethylpropyl)-6,6-dimethylbicyclo[3.1.1]heptan-3-one
CID 10867520
(4R)-4,7,7-trimethylbicyclo[4.1.1]octan-3-one
CID 130612042
(1'R,2'S,5'R,7'R)-spiro[1,3-dioxole-2,4'-tricyclo[5.2.0.02,5]nonane]
CID 155682582

Frequently Asked Questions

What is the IUPAC name of (1'S,4'S)-spiro[1,3-dioxole-2,5'-bicyclo[2.2.1]heptane]-2'-one?
The IUPAC name of (1'S,4'S)-spiro[1,3-dioxole-2,5'-bicyclo[2.2.1]heptane]-2'-one (CID 170558722) is (1'S,4'S)-spiro[1,3-dioxole-2,5'-bicyclo[2.2.1]heptane]-2'-one.
What is the SMILES notation for (1'S,4'S)-spiro[1,3-dioxole-2,5'-bicyclo[2.2.1]heptane]-2'-one?
The canonical SMILES for (1'S,4'S)-spiro[1,3-dioxole-2,5'-bicyclo[2.2.1]heptane]-2'-one is O=C1C[C@@H]2C[C@H]1CC21OC=CO1.
What is the InChIKey of (1'S,4'S)-spiro[1,3-dioxole-2,5'-bicyclo[2.2.1]heptane]-2'-one?
The InChIKey is JNNMSXUDQGMBAQ-BQBZGAKWSA-N. The full InChI is InChI=1S/C9H10O3/c10-8-4-7-3-6(8)5-9(7)11-1-2-12-9/h1-2,6-7H,3-5H2/t6-,7-/m0/s1.
What are the key properties of (1'S,4'S)-spiro[1,3-dioxole-2,5'-bicyclo[2.2.1]heptane]-2'-one?
(1'S,4'S)-spiro[1,3-dioxole-2,5'-bicyclo[2.2.1]heptane]-2'-one has a molecular weight of 166.18 g/mol, XLogP of 1.20, 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-dioxole-2,5'-bicyclo[2.2.1]heptane]-2'-one is sourced from PubChem (CID 170558722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).