1-(2,10-dioxatricyclo[5.3.1.04,11]undeca-5,8-dien-8-yl)ethanone

C11H12O3 — CID 163057875

IUPAC1-(2,10-dioxatricyclo[5.3.1.04,11]undeca-5,8-dien-8-yl)ethanone
SMILESCC(=O)C1=COC2OCC3C=CC1C32
InChIInChI=1S/C11H12O3/c1-6(12)9-5-14-11-10-7(4-13-11)2-3-8(9)10/h2-3,5,7-8,10-11H,4H2,1H3
InChIKeyAUESUYJPCHXDDH-UHFFFAOYSA-N
MW192.21 g/mol
LogP1.26
Rot. Bonds1

About 1-(2,10-dioxatricyclo[5.3.1.04,11]undeca-5,8-dien-8-yl)ethanone

1-(2,10-dioxatricyclo[5.3.1.04,11]undeca-5,8-dien-8-yl)ethanone (PubChem CID 163057875) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is 1-(2,10-dioxatricyclo[5.3.1.04,11]undeca-5,8-dien-8-yl)ethanone.

Molecular Properties

Compound Name1-(2,10-dioxatricyclo[5.3.1.04,11]undeca-5,8-dien-8-yl)ethanone
PubChem CID163057875
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name1-(2,10-dioxatricyclo[5.3.1.04,11]undeca-5,8-dien-8-yl)ethanone
SMILESCC(=O)C1=COC2OCC3C=CC1C32
InChIInChI=1S/C11H12O3/c1-6(12)9-5-14-11-10-7(4-13-11)2-3-8(9)10/h2-3,5,7-8,10-11H,4H2,1H3
InChIKeyAUESUYJPCHXDDH-UHFFFAOYSA-N
XLogP1.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3aR,8bS)-6,6-dimethyl-3a,5,7,8b-tetrahydrofuro[2,3-b][1]benzofuran-8-one
CID 15091002
1-[(1R,7S,11S)-1-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undeca-4,8-dien-8-yl]ethanone
CID 59131273
1-[(1S,4R,7S,11S)-2,10-dioxatricyclo[5.3.1.04,11]undeca-5,8-dien-8-yl]ethanone
CID 89041291
(3aR,8bS)-3a-methyl-5,6,7,8b-tetrahydrofuro[2,3-b][1]benzofuran-8-one
CID 9990136
(3aR,8bS)-1-methyl-5,6,7,8b-tetrahydro-3aH-furo[2,3-b][1]benzofuran-8-one
CID 10058394
(3aR,8bS)-2-methyl-5,6,7,8b-tetrahydro-3aH-furo[2,3-b][1]benzofuran-8-one
CID 10261982
(3aR,8bS)-5,6,7,8b-tetrahydro-3aH-furo[2,3-b][1]benzofuran-8-one
CID 10931993
1-[(3aS,4R,6aR)-3-methoxy-3a-methyl-1,3,4,6a-tetrahydrocyclopenta[c]furan-4-yl]propan-2-one
CID 10932720
5,6,7,8b-tetrahydro-3aH-furo[2,3-b][1]benzofuran-8-one
CID 15091000
(3aR,8bS)-6-methyl-5,6,7,8b-tetrahydro-3aH-furo[2,3-b][1]benzofuran-8-one
CID 101761116

Frequently Asked Questions

What is the IUPAC name of 1-(2,10-dioxatricyclo[5.3.1.04,11]undeca-5,8-dien-8-yl)ethanone?
The IUPAC name of 1-(2,10-dioxatricyclo[5.3.1.04,11]undeca-5,8-dien-8-yl)ethanone (CID 163057875) is 1-(2,10-dioxatricyclo[5.3.1.04,11]undeca-5,8-dien-8-yl)ethanone.
What is the SMILES notation for 1-(2,10-dioxatricyclo[5.3.1.04,11]undeca-5,8-dien-8-yl)ethanone?
The canonical SMILES for 1-(2,10-dioxatricyclo[5.3.1.04,11]undeca-5,8-dien-8-yl)ethanone is CC(=O)C1=COC2OCC3C=CC1C32.
What is the InChIKey of 1-(2,10-dioxatricyclo[5.3.1.04,11]undeca-5,8-dien-8-yl)ethanone?
The InChIKey is AUESUYJPCHXDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3/c1-6(12)9-5-14-11-10-7(4-13-11)2-3-8(9)10/h2-3,5,7-8,10-11H,4H2,1H3.
What are the key properties of 1-(2,10-dioxatricyclo[5.3.1.04,11]undeca-5,8-dien-8-yl)ethanone?
1-(2,10-dioxatricyclo[5.3.1.04,11]undeca-5,8-dien-8-yl)ethanone has a molecular weight of 192.21 g/mol, XLogP of 1.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,10-dioxatricyclo[5.3.1.04,11]undeca-5,8-dien-8-yl)ethanone is sourced from PubChem (CID 163057875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).