[(1S,6S,7R,8R,11S)-6-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-8-yl] acetate

C11H14O5 — CID 11276187

IUPAC[(1S,6S,7R,8R,11S)-6-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-8-yl] acetate
SMILESCC(=O)O[C@H]1CO[C@@H]2OCC3=C[C@H](O)[C@H]1[C@@H]32
InChIInChI=1S/C11H14O5/c1-5(12)16-8-4-15-11-9-6(3-14-11)2-7(13)10(8)9/h2,7-11,13H,3-4H2,1H3/t7-,8-,9+,10+,11-/m0/s1
InChIKeyOMCMZXROLIGZSV-DAWVFNFOSA-N
MW226.23 g/mol
LogP-0.16
Rot. Bonds1

About [(1S,6S,7R,8R,11S)-6-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-8-yl] acetate

[(1S,6S,7R,8R,11S)-6-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-8-yl] acetate (PubChem CID 11276187) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is [(1S,6S,7R,8R,11S)-6-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-8-yl] acetate.

Molecular Properties

Compound Name[(1S,6S,7R,8R,11S)-6-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-8-yl] acetate
PubChem CID11276187
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Name[(1S,6S,7R,8R,11S)-6-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-8-yl] acetate
SMILESCC(=O)O[C@H]1CO[C@@H]2OCC3=C[C@H](O)[C@H]1[C@@H]32
InChIInChI=1S/C11H14O5/c1-5(12)16-8-4-15-11-9-6(3-14-11)2-7(13)10(8)9/h2,7-11,13H,3-4H2,1H3/t7-,8-,9+,10+,11-/m0/s1
InChIKeyOMCMZXROLIGZSV-DAWVFNFOSA-N
XLogP-0.16
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,6S,7R,8R,11S)-6-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-8-yl] acetate?
The IUPAC name of [(1S,6S,7R,8R,11S)-6-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-8-yl] acetate (CID 11276187) is [(1S,6S,7R,8R,11S)-6-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-8-yl] acetate.
What is the SMILES notation for [(1S,6S,7R,8R,11S)-6-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-8-yl] acetate?
The canonical SMILES for [(1S,6S,7R,8R,11S)-6-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-8-yl] acetate is CC(=O)O[C@H]1CO[C@@H]2OCC3=C[C@H](O)[C@H]1[C@@H]32.
What is the InChIKey of [(1S,6S,7R,8R,11S)-6-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-8-yl] acetate?
The InChIKey is OMCMZXROLIGZSV-DAWVFNFOSA-N. The full InChI is InChI=1S/C11H14O5/c1-5(12)16-8-4-15-11-9-6(3-14-11)2-7(13)10(8)9/h2,7-11,13H,3-4H2,1H3/t7-,8-,9+,10+,11-/m0/s1.
What are the key properties of [(1S,6S,7R,8R,11S)-6-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-8-yl] acetate?
[(1S,6S,7R,8R,11S)-6-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-8-yl] acetate has a molecular weight of 226.23 g/mol, XLogP of -0.16, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6S,7R,8R,11S)-6-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-4-en-8-yl] acetate is sourced from PubChem (CID 11276187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).