(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-trien-2-yl) butanoate

C11H8O5 — CID 134224510

IUPAC(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-trien-2-yl) butanoate
SMILESCCCC(=O)Oc1c2c3oc1cc3C(=O)O2
InChIInChI=1S/C11H8O5/c1-2-3-7(12)15-9-6-4-5-8(14-6)10(9)16-11(5)13/h4H,2-3H2,1H3
InChIKeyKLEXJJPCYOWWDR-UHFFFAOYSA-N
MW220.18 g/mol
LogP2.11
Rot. Bonds3

About (5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-trien-2-yl) butanoate

(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-trien-2-yl) butanoate (PubChem CID 134224510) has the molecular formula C11H8O5 and a molecular weight of 220.18 g/mol. Its IUPAC name is (5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-trien-2-yl) butanoate.

Molecular Properties

Compound Name(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-trien-2-yl) butanoate
PubChem CID134224510
Molecular FormulaC11H8O5
Molecular Weight220.18 g/mol
Exact Mass220.04
IUPAC Name(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-trien-2-yl) butanoate
SMILESCCCC(=O)Oc1c2c3oc1cc3C(=O)O2
InChIInChI=1S/C11H8O5/c1-2-3-7(12)15-9-6-4-5-8(14-6)10(9)16-11(5)13/h4H,2-3H2,1H3
InChIKeyKLEXJJPCYOWWDR-UHFFFAOYSA-N
XLogP2.11
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.18
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-trien-2-yl) 2-(2-ethyl-2,3-dimethylcyclopropyl)acetate
CID 163566841
[2-oxo-2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-trien-2-yl)oxy]ethyl] prop-2-enoate
CID 166810472
(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-trien-2-yl) prop-2-enoate
CID 126487497
2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-trien-2-yl)oxy]ethyl 2,2-dimethylpropanoate
CID 130468456
2-(oxetan-2-yloxy)-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-trien-5-one
CID 130238777
(2,6-dihydroxyphenyl) butanoate
CID 91363565
(2-oxochromen-7-yl) butanoate
CID 781717
(3,5,12,14-tetraoxo-4,13-dioxatetracyclo[13.3.1.02,9.06,11]nonadeca-1(19),6(11),7,9,15,17-hexaen-19-yl) butanoate
CID 21493746
(4-butanoyloxy-3,5-dimethylphenyl) butanoate
CID 54238808
phenyl butanoate
CID 20354
(10-butanoyloxy-3-methylanthracen-9-yl) butanoate
CID 135239818
alumane;phenyl butanoate
CID 174579212

Frequently Asked Questions

What is the IUPAC name of (5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-trien-2-yl) butanoate?
The IUPAC name of (5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-trien-2-yl) butanoate (CID 134224510) is (5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-trien-2-yl) butanoate.
What is the SMILES notation for (5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-trien-2-yl) butanoate?
The canonical SMILES for (5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-trien-2-yl) butanoate is CCCC(=O)Oc1c2c3oc1cc3C(=O)O2.
What is the InChIKey of (5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-trien-2-yl) butanoate?
The InChIKey is KLEXJJPCYOWWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O5/c1-2-3-7(12)15-9-6-4-5-8(14-6)10(9)16-11(5)13/h4H,2-3H2,1H3.
What are the key properties of (5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-trien-2-yl) butanoate?
(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-trien-2-yl) butanoate has a molecular weight of 220.18 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nona-1,3(7),6(9)-trien-2-yl) butanoate is sourced from PubChem (CID 134224510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).