(5'S)-5'-prop-2-enylspiro[1,3-dioxolane-2,6'-2-oxabicyclo[3.3.1]non-7-ene]-3'-one

C13H16O4 — CID 11970094

IUPAC(5'S)-5'-prop-2-enylspiro[1,3-dioxolane-2,6'-2-oxabicyclo[3.3.1]non-7-ene]-3'-one
SMILESC=CC[C@]12CC(=O)OC(C=CC13OCCO3)C2
InChIInChI=1S/C13H16O4/c1-2-4-12-8-10(17-11(14)9-12)3-5-13(12)15-6-7-16-13/h2-3,5,10H,1,4,6-9H2/t10?,12-/m0/s1
InChIKeyVYLZBRUGWXFOBZ-KFJBMODSSA-N
MW236.27 g/mol
LogP1.57
Rot. Bonds2

About (5'S)-5'-prop-2-enylspiro[1,3-dioxolane-2,6'-2-oxabicyclo[3.3.1]non-7-ene]-3'-one

(5'S)-5'-prop-2-enylspiro[1,3-dioxolane-2,6'-2-oxabicyclo[3.3.1]non-7-ene]-3'-one (PubChem CID 11970094) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is (5'S)-5'-prop-2-enylspiro[1,3-dioxolane-2,6'-2-oxabicyclo[3.3.1]non-7-ene]-3'-one.

Molecular Properties

Compound Name(5'S)-5'-prop-2-enylspiro[1,3-dioxolane-2,6'-2-oxabicyclo[3.3.1]non-7-ene]-3'-one
PubChem CID11970094
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name(5'S)-5'-prop-2-enylspiro[1,3-dioxolane-2,6'-2-oxabicyclo[3.3.1]non-7-ene]-3'-one
SMILESC=CC[C@]12CC(=O)OC(C=CC13OCCO3)C2
InChIInChI=1S/C13H16O4/c1-2-4-12-8-10(17-11(14)9-12)3-5-13(12)15-6-7-16-13/h2-3,5,10H,1,4,6-9H2/t10?,12-/m0/s1
InChIKeyVYLZBRUGWXFOBZ-KFJBMODSSA-N
XLogP1.57
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5'S)-5'-prop-2-enylspiro[1,3-dioxolane-2,6'-2-oxabicyclo[3.3.1]non-7-ene]-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 (5'S)-5'-prop-2-enylspiro[1,3-dioxolane-2,6'-2-oxabicyclo[3.3.1]non-7-ene]-3'-one?
The IUPAC name of (5'S)-5'-prop-2-enylspiro[1,3-dioxolane-2,6'-2-oxabicyclo[3.3.1]non-7-ene]-3'-one (CID 11970094) is (5'S)-5'-prop-2-enylspiro[1,3-dioxolane-2,6'-2-oxabicyclo[3.3.1]non-7-ene]-3'-one.
What is the SMILES notation for (5'S)-5'-prop-2-enylspiro[1,3-dioxolane-2,6'-2-oxabicyclo[3.3.1]non-7-ene]-3'-one?
The canonical SMILES for (5'S)-5'-prop-2-enylspiro[1,3-dioxolane-2,6'-2-oxabicyclo[3.3.1]non-7-ene]-3'-one is C=CC[C@]12CC(=O)OC(C=CC13OCCO3)C2.
What is the InChIKey of (5'S)-5'-prop-2-enylspiro[1,3-dioxolane-2,6'-2-oxabicyclo[3.3.1]non-7-ene]-3'-one?
The InChIKey is VYLZBRUGWXFOBZ-KFJBMODSSA-N. The full InChI is InChI=1S/C13H16O4/c1-2-4-12-8-10(17-11(14)9-12)3-5-13(12)15-6-7-16-13/h2-3,5,10H,1,4,6-9H2/t10?,12-/m0/s1.
What are the key properties of (5'S)-5'-prop-2-enylspiro[1,3-dioxolane-2,6'-2-oxabicyclo[3.3.1]non-7-ene]-3'-one?
(5'S)-5'-prop-2-enylspiro[1,3-dioxolane-2,6'-2-oxabicyclo[3.3.1]non-7-ene]-3'-one has a molecular weight of 236.27 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5'S)-5'-prop-2-enylspiro[1,3-dioxolane-2,6'-2-oxabicyclo[3.3.1]non-7-ene]-3'-one is sourced from PubChem (CID 11970094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).