1-(2,5,8,11-tetraoxatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-16-yl)octan-1-one

C24H32O5 — CID 102066958

IUPAC1-(2,5,8,11-tetraoxatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-16-yl)octan-1-one
SMILESCCCCCCCC(=O)c1ccc2cc3c(cc2c1)OCCOCCOCCO3
InChIInChI=1S/C24H32O5/c1-2-3-4-5-6-7-22(25)20-9-8-19-17-23-24(18-21(19)16-20)29-15-13-27-11-10-26-12-14-28-23/h8-9,16-18H,2-7,10-15H2,1H3
InChIKeyXSHQTSUMXHZDIA-UHFFFAOYSA-N
MW400.52 g/mol
LogP5.19
Rot. Bonds7

About 1-(2,5,8,11-tetraoxatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-16-yl)octan-1-one

1-(2,5,8,11-tetraoxatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-16-yl)octan-1-one (PubChem CID 102066958) has the molecular formula C24H32O5 and a molecular weight of 400.52 g/mol. Its IUPAC name is 1-(2,5,8,11-tetraoxatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-16-yl)octan-1-one.

Molecular Properties

Compound Name1-(2,5,8,11-tetraoxatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-16-yl)octan-1-one
PubChem CID102066958
Molecular FormulaC24H32O5
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name1-(2,5,8,11-tetraoxatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-16-yl)octan-1-one
SMILESCCCCCCCC(=O)c1ccc2cc3c(cc2c1)OCCOCCOCCO3
InChIInChI=1S/C24H32O5/c1-2-3-4-5-6-7-22(25)20-9-8-19-17-23-24(18-21(19)16-20)29-15-13-27-11-10-26-12-14-28-23/h8-9,16-18H,2-7,10-15H2,1H3
InChIKeyXSHQTSUMXHZDIA-UHFFFAOYSA-N
XLogP5.19
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 14930644
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CID 68906004
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CID 59518381
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CID 116551530
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CID 43340531
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Frequently Asked Questions

What is the IUPAC name of 1-(2,5,8,11-tetraoxatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-16-yl)octan-1-one?
The IUPAC name of 1-(2,5,8,11-tetraoxatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-16-yl)octan-1-one (CID 102066958) is 1-(2,5,8,11-tetraoxatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-16-yl)octan-1-one.
What is the SMILES notation for 1-(2,5,8,11-tetraoxatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-16-yl)octan-1-one?
The canonical SMILES for 1-(2,5,8,11-tetraoxatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-16-yl)octan-1-one is CCCCCCCC(=O)c1ccc2cc3c(cc2c1)OCCOCCOCCO3.
What is the InChIKey of 1-(2,5,8,11-tetraoxatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-16-yl)octan-1-one?
The InChIKey is XSHQTSUMXHZDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O5/c1-2-3-4-5-6-7-22(25)20-9-8-19-17-23-24(18-21(19)16-20)29-15-13-27-11-10-26-12-14-28-23/h8-9,16-18H,2-7,10-15H2,1H3.
What are the key properties of 1-(2,5,8,11-tetraoxatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-16-yl)octan-1-one?
1-(2,5,8,11-tetraoxatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-16-yl)octan-1-one has a molecular weight of 400.52 g/mol, XLogP of 5.19, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5,8,11-tetraoxatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-16-yl)octan-1-one is sourced from PubChem (CID 102066958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).