5'-propan-2-ylspiro[bicyclo[2.2.1]hept-2-ene-5,4'-dioxolane]-3'-one

C12H16O3 — CID 548697

IUPAC5'-propan-2-ylspiro[bicyclo[2.2.1]hept-2-ene-5,4'-dioxolane]-3'-one
SMILESCC(C)C1OOC(=O)C12CC1C=CC2C1
InChIInChI=1S/C12H16O3/c1-7(2)10-12(11(13)15-14-10)6-8-3-4-9(12)5-8/h3-4,7-10H,5-6H2,1-2H3
InChIKeyGMHMKNLZDVCHII-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.08
Rot. Bonds1

About 5'-propan-2-ylspiro[bicyclo[2.2.1]hept-2-ene-5,4'-dioxolane]-3'-one

5'-propan-2-ylspiro[bicyclo[2.2.1]hept-2-ene-5,4'-dioxolane]-3'-one (PubChem CID 548697) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 5'-propan-2-ylspiro[bicyclo[2.2.1]hept-2-ene-5,4'-dioxolane]-3'-one.

Molecular Properties

Compound Name5'-propan-2-ylspiro[bicyclo[2.2.1]hept-2-ene-5,4'-dioxolane]-3'-one
PubChem CID548697
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name5'-propan-2-ylspiro[bicyclo[2.2.1]hept-2-ene-5,4'-dioxolane]-3'-one
SMILESCC(C)C1OOC(=O)C12CC1C=CC2C1
InChIInChI=1S/C12H16O3/c1-7(2)10-12(11(13)15-14-10)6-8-3-4-9(12)5-8/h3-4,7-10H,5-6H2,1-2H3
InChIKeyGMHMKNLZDVCHII-UHFFFAOYSA-N
XLogP2.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 5'-propan-2-ylspiro[bicyclo[2.2.1]hept-2-ene-5,4'-dioxolane]-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

Related Compounds

dimethyl (3aS,7aR)-3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
CID 134980504
Diethyl 3-methylbicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate
CID 272789
Spiro[bicyclo[2.2.1]hept-5-ene-2,4'-[1,2]dioxolan]-3'-one, 5'-methyl-
CID 548732
4',5'-Dihydrospiro[bicyclo[2.2.1]hept-5-ene-2,3'-furan]-2'-one
CID 12303358
2-Ethyl 2-methyl bicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate
CID 12548505
Heptan-4-yl 3-propylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 13465314
5-Methyl-5-octyloxycarbonylnorborn-2-ene
CID 129761728
methyl (1S,2R,4S)-2-(1-hydroxypropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 134980156
methyl (1S,2S,4S)-2-(1-hydroxypropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 134991835
Spirobicyclo[2.2.1]hept-2-ene-5,3'-oxetan-2-'one, 4'beta-methyl-
CID 548764
Spiro(6-t-butyl-2-methyl-1,3-dioxan-4-one)5.2'(bicyclo[2.2.1]hept-5'-ene)
CID 548768
2-(1-Hydroxyethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 548792

Frequently Asked Questions

What is the IUPAC name of 5'-propan-2-ylspiro[bicyclo[2.2.1]hept-2-ene-5,4'-dioxolane]-3'-one?
The IUPAC name of 5'-propan-2-ylspiro[bicyclo[2.2.1]hept-2-ene-5,4'-dioxolane]-3'-one (CID 548697) is 5'-propan-2-ylspiro[bicyclo[2.2.1]hept-2-ene-5,4'-dioxolane]-3'-one.
What is the SMILES notation for 5'-propan-2-ylspiro[bicyclo[2.2.1]hept-2-ene-5,4'-dioxolane]-3'-one?
The canonical SMILES for 5'-propan-2-ylspiro[bicyclo[2.2.1]hept-2-ene-5,4'-dioxolane]-3'-one is CC(C)C1OOC(=O)C12CC1C=CC2C1.
What is the InChIKey of 5'-propan-2-ylspiro[bicyclo[2.2.1]hept-2-ene-5,4'-dioxolane]-3'-one?
The InChIKey is GMHMKNLZDVCHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-7(2)10-12(11(13)15-14-10)6-8-3-4-9(12)5-8/h3-4,7-10H,5-6H2,1-2H3.
What are the key properties of 5'-propan-2-ylspiro[bicyclo[2.2.1]hept-2-ene-5,4'-dioxolane]-3'-one?
5'-propan-2-ylspiro[bicyclo[2.2.1]hept-2-ene-5,4'-dioxolane]-3'-one has a molecular weight of 208.26 g/mol, XLogP of 2.08, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-propan-2-ylspiro[bicyclo[2.2.1]hept-2-ene-5,4'-dioxolane]-3'-one is sourced from PubChem (CID 548697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).