(3'aS,6'aR)-3',3'-bis(prop-2-enyl)spiro[1,3-dioxolane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-2'-one

C16H22O3 — CID 102461483

IUPAC(3'aS,6'aR)-3',3'-bis(prop-2-enyl)spiro[1,3-dioxolane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-2'-one
SMILESC=CCC1(CC=C)C(=O)C[C@@H]2CC3(C[C@@H]21)OCCO3
InChIInChI=1S/C16H22O3/c1-3-5-15(6-4-2)13-11-16(18-7-8-19-16)10-12(13)9-14(15)17/h3-4,12-13H,1-2,5-11H2/t12-,13+/m1/s1
InChIKeyPQPSPERRJBYDQD-OLZOCXBDSA-N
MW262.35 g/mol
LogP2.87
Rot. Bonds4

About (3'aS,6'aR)-3',3'-bis(prop-2-enyl)spiro[1,3-dioxolane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-2'-one

(3'aS,6'aR)-3',3'-bis(prop-2-enyl)spiro[1,3-dioxolane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-2'-one (PubChem CID 102461483) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is (3'aS,6'aR)-3',3'-bis(prop-2-enyl)spiro[1,3-dioxolane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-2'-one.

Molecular Properties

Compound Name(3'aS,6'aR)-3',3'-bis(prop-2-enyl)spiro[1,3-dioxolane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-2'-one
PubChem CID102461483
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name(3'aS,6'aR)-3',3'-bis(prop-2-enyl)spiro[1,3-dioxolane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-2'-one
SMILESC=CCC1(CC=C)C(=O)C[C@@H]2CC3(C[C@@H]21)OCCO3
InChIInChI=1S/C16H22O3/c1-3-5-15(6-4-2)13-11-16(18-7-8-19-16)10-12(13)9-14(15)17/h3-4,12-13H,1-2,5-11H2/t12-,13+/m1/s1
InChIKeyPQPSPERRJBYDQD-OLZOCXBDSA-N
XLogP2.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3'aS,6'aR)-3',3'-bis(prop-2-enyl)spiro[1,3-dioxolane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-2'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3'aS,6'aR)-3',3'-bis(prop-2-enyl)spiro[1,3-dioxolane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-2'-one?
The IUPAC name of (3'aS,6'aR)-3',3'-bis(prop-2-enyl)spiro[1,3-dioxolane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-2'-one (CID 102461483) is (3'aS,6'aR)-3',3'-bis(prop-2-enyl)spiro[1,3-dioxolane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-2'-one.
What is the SMILES notation for (3'aS,6'aR)-3',3'-bis(prop-2-enyl)spiro[1,3-dioxolane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-2'-one?
The canonical SMILES for (3'aS,6'aR)-3',3'-bis(prop-2-enyl)spiro[1,3-dioxolane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-2'-one is C=CCC1(CC=C)C(=O)C[C@@H]2CC3(C[C@@H]21)OCCO3.
What is the InChIKey of (3'aS,6'aR)-3',3'-bis(prop-2-enyl)spiro[1,3-dioxolane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-2'-one?
The InChIKey is PQPSPERRJBYDQD-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H22O3/c1-3-5-15(6-4-2)13-11-16(18-7-8-19-16)10-12(13)9-14(15)17/h3-4,12-13H,1-2,5-11H2/t12-,13+/m1/s1.
What are the key properties of (3'aS,6'aR)-3',3'-bis(prop-2-enyl)spiro[1,3-dioxolane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-2'-one?
(3'aS,6'aR)-3',3'-bis(prop-2-enyl)spiro[1,3-dioxolane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-2'-one has a molecular weight of 262.35 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aS,6'aR)-3',3'-bis(prop-2-enyl)spiro[1,3-dioxolane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-2'-one is sourced from PubChem (CID 102461483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).