4-[(3aS,6aS)-3-oxospiro[1,2,3a,5,6,6a-hexahydropentalene-4,2'-1,3-dioxolane]-1-yl]butanal

C14H20O4 — CID 162412944

IUPAC4-[(3aS,6aS)-3-oxospiro[1,2,3a,5,6,6a-hexahydropentalene-4,2'-1,3-dioxolane]-1-yl]butanal
SMILESO=CCCCC1CC(=O)[C@@H]2[C@H]1CCC21OCCO1
InChIInChI=1S/C14H20O4/c15-6-2-1-3-10-9-12(16)13-11(10)4-5-14(13)17-7-8-18-14/h6,10-11,13H,1-5,7-9H2/t10?,11-,13-/m0/s1
InChIKeyCDUPIUFQFXCXCW-KUNJKIHDSA-N
MW252.31 g/mol
LogP1.71
Rot. Bonds4

About 4-[(3aS,6aS)-3-oxospiro[1,2,3a,5,6,6a-hexahydropentalene-4,2'-1,3-dioxolane]-1-yl]butanal

4-[(3aS,6aS)-3-oxospiro[1,2,3a,5,6,6a-hexahydropentalene-4,2'-1,3-dioxolane]-1-yl]butanal (PubChem CID 162412944) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 4-[(3aS,6aS)-3-oxospiro[1,2,3a,5,6,6a-hexahydropentalene-4,2'-1,3-dioxolane]-1-yl]butanal.

Molecular Properties

Compound Name4-[(3aS,6aS)-3-oxospiro[1,2,3a,5,6,6a-hexahydropentalene-4,2'-1,3-dioxolane]-1-yl]butanal
PubChem CID162412944
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name4-[(3aS,6aS)-3-oxospiro[1,2,3a,5,6,6a-hexahydropentalene-4,2'-1,3-dioxolane]-1-yl]butanal
SMILESO=CCCCC1CC(=O)[C@@H]2[C@H]1CCC21OCCO1
InChIInChI=1S/C14H20O4/c15-6-2-1-3-10-9-12(16)13-11(10)4-5-14(13)17-7-8-18-14/h6,10-11,13H,1-5,7-9H2/t10?,11-,13-/m0/s1
InChIKeyCDUPIUFQFXCXCW-KUNJKIHDSA-N
XLogP1.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,6aS)-3-oxospiro[1,2,3a,5,6,6a-hexahydropentalene-4,2'-1,3-dioxolane]-1-yl]butanal?
The IUPAC name of 4-[(3aS,6aS)-3-oxospiro[1,2,3a,5,6,6a-hexahydropentalene-4,2'-1,3-dioxolane]-1-yl]butanal (CID 162412944) is 4-[(3aS,6aS)-3-oxospiro[1,2,3a,5,6,6a-hexahydropentalene-4,2'-1,3-dioxolane]-1-yl]butanal.
What is the SMILES notation for 4-[(3aS,6aS)-3-oxospiro[1,2,3a,5,6,6a-hexahydropentalene-4,2'-1,3-dioxolane]-1-yl]butanal?
The canonical SMILES for 4-[(3aS,6aS)-3-oxospiro[1,2,3a,5,6,6a-hexahydropentalene-4,2'-1,3-dioxolane]-1-yl]butanal is O=CCCCC1CC(=O)[C@@H]2[C@H]1CCC21OCCO1.
What is the InChIKey of 4-[(3aS,6aS)-3-oxospiro[1,2,3a,5,6,6a-hexahydropentalene-4,2'-1,3-dioxolane]-1-yl]butanal?
The InChIKey is CDUPIUFQFXCXCW-KUNJKIHDSA-N. The full InChI is InChI=1S/C14H20O4/c15-6-2-1-3-10-9-12(16)13-11(10)4-5-14(13)17-7-8-18-14/h6,10-11,13H,1-5,7-9H2/t10?,11-,13-/m0/s1.
What are the key properties of 4-[(3aS,6aS)-3-oxospiro[1,2,3a,5,6,6a-hexahydropentalene-4,2'-1,3-dioxolane]-1-yl]butanal?
4-[(3aS,6aS)-3-oxospiro[1,2,3a,5,6,6a-hexahydropentalene-4,2'-1,3-dioxolane]-1-yl]butanal has a molecular weight of 252.31 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,6aS)-3-oxospiro[1,2,3a,5,6,6a-hexahydropentalene-4,2'-1,3-dioxolane]-1-yl]butanal is sourced from PubChem (CID 162412944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).