(3'aR,6'S,6'aR)-6'-but-3-enylspiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydropentalene]-1'-one

C14H18O3 — CID 90681904

IUPAC(3'aR,6'S,6'aR)-6'-but-3-enylspiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydropentalene]-1'-one
SMILESC=CCC[C@H]1CC2(OCCO2)[C@@H]2C=CC(=O)[C@H]12
InChIInChI=1S/C14H18O3/c1-2-3-4-10-9-14(16-7-8-17-14)11-5-6-12(15)13(10)11/h2,5-6,10-11,13H,1,3-4,7-9H2/t10-,11+,13+/m0/s1
InChIKeyZUEFKCPDRWDIOS-DMDPSCGWSA-N
MW234.29 g/mol
LogP2.09
Rot. Bonds3

About (3'aR,6'S,6'aR)-6'-but-3-enylspiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydropentalene]-1'-one

(3'aR,6'S,6'aR)-6'-but-3-enylspiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydropentalene]-1'-one (PubChem CID 90681904) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is (3'aR,6'S,6'aR)-6'-but-3-enylspiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydropentalene]-1'-one.

Molecular Properties

Compound Name(3'aR,6'S,6'aR)-6'-but-3-enylspiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydropentalene]-1'-one
PubChem CID90681904
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name(3'aR,6'S,6'aR)-6'-but-3-enylspiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydropentalene]-1'-one
SMILESC=CCC[C@H]1CC2(OCCO2)[C@@H]2C=CC(=O)[C@H]12
InChIInChI=1S/C14H18O3/c1-2-3-4-10-9-14(16-7-8-17-14)11-5-6-12(15)13(10)11/h2,5-6,10-11,13H,1,3-4,7-9H2/t10-,11+,13+/m0/s1
InChIKeyZUEFKCPDRWDIOS-DMDPSCGWSA-N
XLogP2.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3'aR,6'S,6'aR)-6'-but-3-enylspiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydropentalene]-1'-one?
The IUPAC name of (3'aR,6'S,6'aR)-6'-but-3-enylspiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydropentalene]-1'-one (CID 90681904) is (3'aR,6'S,6'aR)-6'-but-3-enylspiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydropentalene]-1'-one.
What is the SMILES notation for (3'aR,6'S,6'aR)-6'-but-3-enylspiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydropentalene]-1'-one?
The canonical SMILES for (3'aR,6'S,6'aR)-6'-but-3-enylspiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydropentalene]-1'-one is C=CCC[C@H]1CC2(OCCO2)[C@@H]2C=CC(=O)[C@H]12.
What is the InChIKey of (3'aR,6'S,6'aR)-6'-but-3-enylspiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydropentalene]-1'-one?
The InChIKey is ZUEFKCPDRWDIOS-DMDPSCGWSA-N. The full InChI is InChI=1S/C14H18O3/c1-2-3-4-10-9-14(16-7-8-17-14)11-5-6-12(15)13(10)11/h2,5-6,10-11,13H,1,3-4,7-9H2/t10-,11+,13+/m0/s1.
What are the key properties of (3'aR,6'S,6'aR)-6'-but-3-enylspiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydropentalene]-1'-one?
(3'aR,6'S,6'aR)-6'-but-3-enylspiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydropentalene]-1'-one has a molecular weight of 234.29 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aR,6'S,6'aR)-6'-but-3-enylspiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydropentalene]-1'-one is sourced from PubChem (CID 90681904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).