(11-oxo-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-2-yl) acetate

C28H44O5 — CID 74333733

IUPAC(11-oxo-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-2-yl) acetate
SMILESCCCCCCCCCCCCCC1CC(OC(C)=O)CC2(CCC3(C=CC(=O)C=C3)O2)O1
InChIInChI=1S/C28H44O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-25-21-26(31-23(2)29)22-28(32-25)20-19-27(33-28)17-15-24(30)16-18-27/h15-18,25-26H,3-14,19-22H2,1-2H3
InChIKeyYIZCHFZJRZOMJL-UHFFFAOYSA-N
MW460.66 g/mol
LogP6.74
Rot. Bonds13

About (11-oxo-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-2-yl) acetate

(11-oxo-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-2-yl) acetate (PubChem CID 74333733) has the molecular formula C28H44O5 and a molecular weight of 460.66 g/mol. Its IUPAC name is (11-oxo-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-2-yl) acetate.

Molecular Properties

Compound Name(11-oxo-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-2-yl) acetate
PubChem CID74333733
Molecular FormulaC28H44O5
Molecular Weight460.66 g/mol
Exact Mass460.32
IUPAC Name(11-oxo-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-2-yl) acetate
SMILESCCCCCCCCCCCCCC1CC(OC(C)=O)CC2(CCC3(C=CC(=O)C=C3)O2)O1
InChIInChI=1S/C28H44O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-25-21-26(31-23(2)29)22-28(32-25)20-19-27(33-28)17-15-24(30)16-18-27/h15-18,25-26H,3-14,19-22H2,1-2H3
InChIKeyYIZCHFZJRZOMJL-UHFFFAOYSA-N
XLogP6.74
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.66
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (11-oxo-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-2-yl) acetate with MolForge

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Related Compounds

2-[(2R)-2-hydroxyheptadecyl]-2-methoxy-1-oxaspiro[4.5]deca-6,9-dien-8-one
CID 44448222
(+)-aculeatin B
CID 44587196
(2S,4R,6S)-2-hydroxy-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-11-one
CID 10047654
Aculeatin A
CID 10409797
Aculeatins B
CID 10454731
Aculeatin F
CID 24853600
Aculeatin E
CID 24853673
(2S,4R,6R)-2-hydroxy-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-11-one
CID 11373477
decyl 2-[(2S,4R,6S)-2-hydroxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]acetate
CID 44587241
(8S,10S)-21-hydroxy-7,9,11-trioxatetraspiro[5.1.1.1.512.210.38.26]tetracosa-1,4,13,16-tetraene-3,15-dione
CID 25034321
(8S,10R)-21-hydroxy-7,9,11-trioxatetraspiro[5.1.1.1.512.210.38.26]tetracosa-1,4,13,16-tetraene-3,15-dione
CID 25034322
[(8S,10R)-3,15-dioxo-7,9,11-trioxatetraspiro[5.1.1.1.512.210.38.26]tetracosa-1,4,13,16-tetraen-21-yl] heptanoate
CID 25034404

Frequently Asked Questions

What is the IUPAC name of (11-oxo-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-2-yl) acetate?
The IUPAC name of (11-oxo-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-2-yl) acetate (CID 74333733) is (11-oxo-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-2-yl) acetate.
What is the SMILES notation for (11-oxo-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-2-yl) acetate?
The canonical SMILES for (11-oxo-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-2-yl) acetate is CCCCCCCCCCCCCC1CC(OC(C)=O)CC2(CCC3(C=CC(=O)C=C3)O2)O1.
What is the InChIKey of (11-oxo-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-2-yl) acetate?
The InChIKey is YIZCHFZJRZOMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-25-21-26(31-23(2)29)22-28(32-25)20-19-27(33-28)17-15-24(30)16-18-27/h15-18,25-26H,3-14,19-22H2,1-2H3.
What are the key properties of (11-oxo-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-2-yl) acetate?
(11-oxo-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-2-yl) acetate has a molecular weight of 460.66 g/mol, XLogP of 6.74, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11-oxo-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-2-yl) acetate is sourced from PubChem (CID 74333733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).