1-(9-butyl-5,7,12,14-tetraoxo-6,13-dioxatricyclo[9.3.0.04,8]tetradeca-1(11),4(8)-dien-2-yl)pentyl acetate

C23H28O8 — CID 54362918

IUPAC1-(9-butyl-5,7,12,14-tetraoxo-6,13-dioxatricyclo[9.3.0.04,8]tetradeca-1(11),4(8)-dien-2-yl)pentyl acetate
SMILESCCCCC1CC2=C(C(=O)OC2=O)C(C(CCCC)OC(C)=O)CC2=C1C(=O)OC2=O
InChIInChI=1S/C23H28O8/c1-4-6-8-13-10-15-19(23(28)31-20(15)25)14(17(9-7-5-2)29-12(3)24)11-16-18(13)22(27)30-21(16)26/h13-14,17H,4-11H2,1-3H3
InChIKeyUNTJKPBNBQYGSB-UHFFFAOYSA-N
MW432.47 g/mol
LogP3.08
Rot. Bonds8

About 1-(9-butyl-5,7,12,14-tetraoxo-6,13-dioxatricyclo[9.3.0.04,8]tetradeca-1(11),4(8)-dien-2-yl)pentyl acetate

1-(9-butyl-5,7,12,14-tetraoxo-6,13-dioxatricyclo[9.3.0.04,8]tetradeca-1(11),4(8)-dien-2-yl)pentyl acetate (PubChem CID 54362918) has the molecular formula C23H28O8 and a molecular weight of 432.47 g/mol. Its IUPAC name is 1-(9-butyl-5,7,12,14-tetraoxo-6,13-dioxatricyclo[9.3.0.04,8]tetradeca-1(11),4(8)-dien-2-yl)pentyl acetate.

Molecular Properties

Compound Name1-(9-butyl-5,7,12,14-tetraoxo-6,13-dioxatricyclo[9.3.0.04,8]tetradeca-1(11),4(8)-dien-2-yl)pentyl acetate
PubChem CID54362918
Molecular FormulaC23H28O8
Molecular Weight432.47 g/mol
Exact Mass432.18
IUPAC Name1-(9-butyl-5,7,12,14-tetraoxo-6,13-dioxatricyclo[9.3.0.04,8]tetradeca-1(11),4(8)-dien-2-yl)pentyl acetate
SMILESCCCCC1CC2=C(C(=O)OC2=O)C(C(CCCC)OC(C)=O)CC2=C1C(=O)OC2=O
InChIInChI=1S/C23H28O8/c1-4-6-8-13-10-15-19(23(28)31-20(15)25)14(17(9-7-5-2)29-12(3)24)11-16-18(13)22(27)30-21(16)26/h13-14,17H,4-11H2,1-3H3
InChIKeyUNTJKPBNBQYGSB-UHFFFAOYSA-N
XLogP3.08
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(9-butyl-5,7,12,14-tetraoxo-6,13-dioxatricyclo[9.3.0.04,8]tetradeca-1(11),4(8)-dien-2-yl)pentyl acetate?
The IUPAC name of 1-(9-butyl-5,7,12,14-tetraoxo-6,13-dioxatricyclo[9.3.0.04,8]tetradeca-1(11),4(8)-dien-2-yl)pentyl acetate (CID 54362918) is 1-(9-butyl-5,7,12,14-tetraoxo-6,13-dioxatricyclo[9.3.0.04,8]tetradeca-1(11),4(8)-dien-2-yl)pentyl acetate.
What is the SMILES notation for 1-(9-butyl-5,7,12,14-tetraoxo-6,13-dioxatricyclo[9.3.0.04,8]tetradeca-1(11),4(8)-dien-2-yl)pentyl acetate?
The canonical SMILES for 1-(9-butyl-5,7,12,14-tetraoxo-6,13-dioxatricyclo[9.3.0.04,8]tetradeca-1(11),4(8)-dien-2-yl)pentyl acetate is CCCCC1CC2=C(C(=O)OC2=O)C(C(CCCC)OC(C)=O)CC2=C1C(=O)OC2=O.
What is the InChIKey of 1-(9-butyl-5,7,12,14-tetraoxo-6,13-dioxatricyclo[9.3.0.04,8]tetradeca-1(11),4(8)-dien-2-yl)pentyl acetate?
The InChIKey is UNTJKPBNBQYGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O8/c1-4-6-8-13-10-15-19(23(28)31-20(15)25)14(17(9-7-5-2)29-12(3)24)11-16-18(13)22(27)30-21(16)26/h13-14,17H,4-11H2,1-3H3.
What are the key properties of 1-(9-butyl-5,7,12,14-tetraoxo-6,13-dioxatricyclo[9.3.0.04,8]tetradeca-1(11),4(8)-dien-2-yl)pentyl acetate?
1-(9-butyl-5,7,12,14-tetraoxo-6,13-dioxatricyclo[9.3.0.04,8]tetradeca-1(11),4(8)-dien-2-yl)pentyl acetate has a molecular weight of 432.47 g/mol, XLogP of 3.08, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-butyl-5,7,12,14-tetraoxo-6,13-dioxatricyclo[9.3.0.04,8]tetradeca-1(11),4(8)-dien-2-yl)pentyl acetate is sourced from PubChem (CID 54362918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).