1-[(3'aR,6'aS)-spiro[1,3-dioxolane-2,6'-3a,4,5,6a-tetrahydro-1H-pentalene]-2'-yl]but-3-en-1-one

C14H18O3 — CID 135011864

IUPAC1-[(3'aR,6'aS)-spiro[1,3-dioxolane-2,6'-3a,4,5,6a-tetrahydro-1H-pentalene]-2'-yl]but-3-en-1-one
SMILESC=CCC(=O)C1=C[C@H]2CCC3(OCCO3)[C@H]2C1
InChIInChI=1S/C14H18O3/c1-2-3-13(15)11-8-10-4-5-14(12(10)9-11)16-6-7-17-14/h2,8,10,12H,1,3-7,9H2/t10-,12+/m1/s1
InChIKeyHRYDAXPJTMFZRV-PWSUYJOCSA-N
MW234.29 g/mol
LogP2.23
Rot. Bonds3

About 1-[(3'aR,6'aS)-spiro[1,3-dioxolane-2,6'-3a,4,5,6a-tetrahydro-1H-pentalene]-2'-yl]but-3-en-1-one

1-[(3'aR,6'aS)-spiro[1,3-dioxolane-2,6'-3a,4,5,6a-tetrahydro-1H-pentalene]-2'-yl]but-3-en-1-one (PubChem CID 135011864) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is 1-[(3'aR,6'aS)-spiro[1,3-dioxolane-2,6'-3a,4,5,6a-tetrahydro-1H-pentalene]-2'-yl]but-3-en-1-one.

Molecular Properties

Compound Name1-[(3'aR,6'aS)-spiro[1,3-dioxolane-2,6'-3a,4,5,6a-tetrahydro-1H-pentalene]-2'-yl]but-3-en-1-one
PubChem CID135011864
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name1-[(3'aR,6'aS)-spiro[1,3-dioxolane-2,6'-3a,4,5,6a-tetrahydro-1H-pentalene]-2'-yl]but-3-en-1-one
SMILESC=CCC(=O)C1=C[C@H]2CCC3(OCCO3)[C@H]2C1
InChIInChI=1S/C14H18O3/c1-2-3-13(15)11-8-10-4-5-14(12(10)9-11)16-6-7-17-14/h2,8,10,12H,1,3-7,9H2/t10-,12+/m1/s1
InChIKeyHRYDAXPJTMFZRV-PWSUYJOCSA-N
XLogP2.23
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 ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3'aR,6'S,6'aR)-6'-but-3-enylspiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydropentalene]-1'-one
CID 90681904
(3'aR,6'aR)-spiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydropentalene]-1'-one
CID 11389748
(1'R,2'S,6'R,7'S)-1'-methylspiro[1,3-dioxolane-2,8'-tricyclo[5.3.0.02,6]dec-4-ene]-3'-one
CID 10727636
(3'aS,5'Z,9'aS)-spiro[1,3-dioxolane-2,9'-3,3a,4,7,8,9a-hexahydro-2H-cyclopenta[8]annulene]-1'-one
CID 53355322
1-[(3'aS,6'aS)-spiro[1,3-dioxolane-2,4'-3a,5,6,6a-tetrahydro-3H-pentalene]-1'-yl]ethanone
CID 59052984
methyl 2-[(8R,9R)-9-[(E)-4-oxopent-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
CID 101369017
(3aS,8aR,8bS)-spiro[1,2,3a,6,7,8,8a,8b-octahydrocyclopenta[a]indene-3,2'-1,3-dioxolane]-4-one
CID 102106710
(7'R)-spiro[1,3-dioxolane-2,10'-tricyclo[5.2.1.02,6]deca-4,8-diene]-3'-one
CID 134856014
(3'aR,7'aS)-3',3',3'a,7'a-tetramethylspiro[1,3-dioxolane-2,2'-1,4-dihydroindene]-5'-one
CID 135020025
(3'aR,4'R,7'aS)-3',3',3'a,4',7'a-pentamethylspiro[1,3-dioxolane-2,2'-1,4-dihydroindene]-5'-one
CID 135020109
(3'aS,7'aR)-3',3',7'a-trimethylspiro[1,3-dioxolane-2,2'-3a,4-dihydro-1H-indene]-5'-one
CID 135040796
(3'aR,8'aS,8'bR)-spiro[1,3-dioxolane-2,1'-3,3a,6,8,8a,8b-hexahydro-2H-cyclopenta[b]indene]-4',7'-dione
CID 162412471

Frequently Asked Questions

What is the IUPAC name of 1-[(3'aR,6'aS)-spiro[1,3-dioxolane-2,6'-3a,4,5,6a-tetrahydro-1H-pentalene]-2'-yl]but-3-en-1-one?
The IUPAC name of 1-[(3'aR,6'aS)-spiro[1,3-dioxolane-2,6'-3a,4,5,6a-tetrahydro-1H-pentalene]-2'-yl]but-3-en-1-one (CID 135011864) is 1-[(3'aR,6'aS)-spiro[1,3-dioxolane-2,6'-3a,4,5,6a-tetrahydro-1H-pentalene]-2'-yl]but-3-en-1-one.
What is the SMILES notation for 1-[(3'aR,6'aS)-spiro[1,3-dioxolane-2,6'-3a,4,5,6a-tetrahydro-1H-pentalene]-2'-yl]but-3-en-1-one?
The canonical SMILES for 1-[(3'aR,6'aS)-spiro[1,3-dioxolane-2,6'-3a,4,5,6a-tetrahydro-1H-pentalene]-2'-yl]but-3-en-1-one is C=CCC(=O)C1=C[C@H]2CCC3(OCCO3)[C@H]2C1.
What is the InChIKey of 1-[(3'aR,6'aS)-spiro[1,3-dioxolane-2,6'-3a,4,5,6a-tetrahydro-1H-pentalene]-2'-yl]but-3-en-1-one?
The InChIKey is HRYDAXPJTMFZRV-PWSUYJOCSA-N. The full InChI is InChI=1S/C14H18O3/c1-2-3-13(15)11-8-10-4-5-14(12(10)9-11)16-6-7-17-14/h2,8,10,12H,1,3-7,9H2/t10-,12+/m1/s1.
What are the key properties of 1-[(3'aR,6'aS)-spiro[1,3-dioxolane-2,6'-3a,4,5,6a-tetrahydro-1H-pentalene]-2'-yl]but-3-en-1-one?
1-[(3'aR,6'aS)-spiro[1,3-dioxolane-2,6'-3a,4,5,6a-tetrahydro-1H-pentalene]-2'-yl]but-3-en-1-one has a molecular weight of 234.29 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3'aR,6'aS)-spiro[1,3-dioxolane-2,6'-3a,4,5,6a-tetrahydro-1H-pentalene]-2'-yl]but-3-en-1-one is sourced from PubChem (CID 135011864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).