(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

C16H16O5 — CID 163566841

IUPAC(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
SMILESCCC1(C)C(C)C1CC(=O)Oc1c2c3oc1cc3C(=O)O2
InChIInChI=1S/C16H16O5/c1-4-16(3)7(2)9(16)6-11(17)20-13-10-5-8-12(19-10)14(13)21-15(8)18/h5,7,9H,4,6H2,1-3H3
InChIKeyFVXYDNPDXIDAHS-UHFFFAOYSA-N
MW288.30 g/mol
LogP3.38
Rot. Bonds4

About (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

(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 (PubChem CID 163566841) has the molecular formula C16H16O5 and a molecular weight of 288.30 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) 2-(2-ethyl-2,3-dimethylcyclopropyl)acetate.

Molecular Properties

Compound Name(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
PubChem CID163566841
Molecular FormulaC16H16O5
Molecular Weight288.30 g/mol
Exact Mass288.10
IUPAC Name(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
SMILESCCC1(C)C(C)C1CC(=O)Oc1c2c3oc1cc3C(=O)O2
InChIInChI=1S/C16H16O5/c1-4-16(3)7(2)9(16)6-11(17)20-13-10-5-8-12(19-10)14(13)21-15(8)18/h5,7,9H,4,6H2,1-3H3
InChIKeyFVXYDNPDXIDAHS-UHFFFAOYSA-N
XLogP3.38
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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) 2-(2-ethyl-2,3-dimethylcyclopropyl)acetate?
The IUPAC name of (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) is (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.
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) 2-(2-ethyl-2,3-dimethylcyclopropyl)acetate?
The canonical SMILES for (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 is CCC1(C)C(C)C1CC(=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) 2-(2-ethyl-2,3-dimethylcyclopropyl)acetate?
The InChIKey is FVXYDNPDXIDAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O5/c1-4-16(3)7(2)9(16)6-11(17)20-13-10-5-8-12(19-10)14(13)21-15(8)18/h5,7,9H,4,6H2,1-3H3.
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) 2-(2-ethyl-2,3-dimethylcyclopropyl)acetate?
(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 has a molecular weight of 288.30 g/mol, XLogP of 3.38, 4 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) 2-(2-ethyl-2,3-dimethylcyclopropyl)acetate is sourced from PubChem (CID 163566841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).