(2-ethenoxy-4,8-dioxatricyclo[4.2.1.03,7]nonan-9-yl)methyl acetate

C12H16O5 — CID 58785764

IUPAC(2-ethenoxy-4,8-dioxatricyclo[4.2.1.03,7]nonan-9-yl)methyl acetate
SMILESC=COC1C2OC3C(COC31)C2COC(C)=O
InChIInChI=1S/C12H16O5/c1-3-14-11-9-7(4-15-6(2)13)8-5-16-12(11)10(8)17-9/h3,7-12H,1,4-5H2,2H3
InChIKeyBIJIWIGDZHQGHY-UHFFFAOYSA-N
MW240.25 g/mol
LogP0.49
Rot. Bonds4

About (2-ethenoxy-4,8-dioxatricyclo[4.2.1.03,7]nonan-9-yl)methyl acetate

(2-ethenoxy-4,8-dioxatricyclo[4.2.1.03,7]nonan-9-yl)methyl acetate (PubChem CID 58785764) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is (2-ethenoxy-4,8-dioxatricyclo[4.2.1.03,7]nonan-9-yl)methyl acetate.

Molecular Properties

Compound Name(2-ethenoxy-4,8-dioxatricyclo[4.2.1.03,7]nonan-9-yl)methyl acetate
PubChem CID58785764
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name(2-ethenoxy-4,8-dioxatricyclo[4.2.1.03,7]nonan-9-yl)methyl acetate
SMILESC=COC1C2OC3C(COC31)C2COC(C)=O
InChIInChI=1S/C12H16O5/c1-3-14-11-9-7(4-15-6(2)13)8-5-16-12(11)10(8)17-9/h3,7-12H,1,4-5H2,2H3
InChIKeyBIJIWIGDZHQGHY-UHFFFAOYSA-N
XLogP0.49
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

[(1R,2R,5S,6R)-2-acetyloxy-3-oxabicyclo[3.1.0]hexan-6-yl]methyl acetate
CID 101060819
[9-(2-hydroxypropan-2-yl)-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] prop-2-enoate
CID 58785738
[(2R,3S,4S,5R,6R)-6-[[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
CID 101354539
[(2S,3R,6R,7R,9S,10R)-10-(acetyloxymethyl)-9-pentacyclo[4.4.0.02,4.03,8.05,7]decanyl]methyl acetate
CID 100895939
[(4R,5R)-5-(acetyloxymethyl)-1,3-dioxolan-4-yl]methyl acetate
CID 14157593
[5-(acetyloxymethyl)-1,3-dioxolan-4-yl]methyl acetate
CID 14157591
[(2S)-4-acetyloxy-1,3-dioxolan-2-yl]methyl acetate
CID 118903241
(3S,3aR,6R,6aR)-6-ethenoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;(3R,3aR,6S,6aR)-6-ethenoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 158411380
[(3S,3aR,6R,6aR)-6-carbamoyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] acetate
CID 118973915
[(2R,3R,5S)-3-acetyloxy-5-prop-2-enyloxolan-2-yl]methyl acetate
CID 134830825
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(ethenylamino)oxan-2-yl]methyl acetate
CID 163814766
[(1R,11S,12S,13R)-13-(acetyloxymethyl)-5,7,14-trioxatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),9-trien-12-yl]methyl acetate
CID 11823828

Frequently Asked Questions

What is the IUPAC name of (2-ethenoxy-4,8-dioxatricyclo[4.2.1.03,7]nonan-9-yl)methyl acetate?
The IUPAC name of (2-ethenoxy-4,8-dioxatricyclo[4.2.1.03,7]nonan-9-yl)methyl acetate (CID 58785764) is (2-ethenoxy-4,8-dioxatricyclo[4.2.1.03,7]nonan-9-yl)methyl acetate.
What is the SMILES notation for (2-ethenoxy-4,8-dioxatricyclo[4.2.1.03,7]nonan-9-yl)methyl acetate?
The canonical SMILES for (2-ethenoxy-4,8-dioxatricyclo[4.2.1.03,7]nonan-9-yl)methyl acetate is C=COC1C2OC3C(COC31)C2COC(C)=O.
What is the InChIKey of (2-ethenoxy-4,8-dioxatricyclo[4.2.1.03,7]nonan-9-yl)methyl acetate?
The InChIKey is BIJIWIGDZHQGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5/c1-3-14-11-9-7(4-15-6(2)13)8-5-16-12(11)10(8)17-9/h3,7-12H,1,4-5H2,2H3.
What are the key properties of (2-ethenoxy-4,8-dioxatricyclo[4.2.1.03,7]nonan-9-yl)methyl acetate?
(2-ethenoxy-4,8-dioxatricyclo[4.2.1.03,7]nonan-9-yl)methyl acetate has a molecular weight of 240.25 g/mol, XLogP of 0.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethenoxy-4,8-dioxatricyclo[4.2.1.03,7]nonan-9-yl)methyl acetate is sourced from PubChem (CID 58785764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).