[(1R,2R,3S,6R,7S,8R,9R)-11,12-dioxatetracyclo[7.2.1.13,6.02,7]tridec-4-en-8-yl] acetate

C13H16O4 — CID 10657446

IUPAC[(1R,2R,3S,6R,7S,8R,9R)-11,12-dioxatetracyclo[7.2.1.13,6.02,7]tridec-4-en-8-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H]2[C@H]([C@@H]3OC[C@H]1O3)[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C13H16O4/c1-6(14)16-12-9-5-15-13(17-9)11-8-3-2-7(4-8)10(11)12/h2-3,7-13H,4-5H2,1H3/t7-,8+,9+,10-,11+,12-,13+/m0/s1
InChIKeyKWACLLHEBSTRHD-BYOMWJCZSA-N
MW236.27 g/mol
LogP1.11
Rot. Bonds1

About [(1R,2R,3S,6R,7S,8R,9R)-11,12-dioxatetracyclo[7.2.1.13,6.02,7]tridec-4-en-8-yl] acetate

[(1R,2R,3S,6R,7S,8R,9R)-11,12-dioxatetracyclo[7.2.1.13,6.02,7]tridec-4-en-8-yl] acetate (PubChem CID 10657446) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is [(1R,2R,3S,6R,7S,8R,9R)-11,12-dioxatetracyclo[7.2.1.13,6.02,7]tridec-4-en-8-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,3S,6R,7S,8R,9R)-11,12-dioxatetracyclo[7.2.1.13,6.02,7]tridec-4-en-8-yl] acetate
PubChem CID10657446
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name[(1R,2R,3S,6R,7S,8R,9R)-11,12-dioxatetracyclo[7.2.1.13,6.02,7]tridec-4-en-8-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H]2[C@H]([C@@H]3OC[C@H]1O3)[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C13H16O4/c1-6(14)16-12-9-5-15-13(17-9)11-8-3-2-7(4-8)10(11)12/h2-3,7-13H,4-5H2,1H3/t7-,8+,9+,10-,11+,12-,13+/m0/s1
InChIKeyKWACLLHEBSTRHD-BYOMWJCZSA-N
XLogP1.11
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 [(1R,2R,3S,6R,7S,8R,9R)-11,12-dioxatetracyclo[7.2.1.13,6.02,7]tridec-4-en-8-yl] acetate?
The IUPAC name of [(1R,2R,3S,6R,7S,8R,9R)-11,12-dioxatetracyclo[7.2.1.13,6.02,7]tridec-4-en-8-yl] acetate (CID 10657446) is [(1R,2R,3S,6R,7S,8R,9R)-11,12-dioxatetracyclo[7.2.1.13,6.02,7]tridec-4-en-8-yl] acetate.
What is the SMILES notation for [(1R,2R,3S,6R,7S,8R,9R)-11,12-dioxatetracyclo[7.2.1.13,6.02,7]tridec-4-en-8-yl] acetate?
The canonical SMILES for [(1R,2R,3S,6R,7S,8R,9R)-11,12-dioxatetracyclo[7.2.1.13,6.02,7]tridec-4-en-8-yl] acetate is CC(=O)O[C@@H]1[C@@H]2[C@H]([C@@H]3OC[C@H]1O3)[C@@H]1C=C[C@H]2C1.
What is the InChIKey of [(1R,2R,3S,6R,7S,8R,9R)-11,12-dioxatetracyclo[7.2.1.13,6.02,7]tridec-4-en-8-yl] acetate?
The InChIKey is KWACLLHEBSTRHD-BYOMWJCZSA-N. The full InChI is InChI=1S/C13H16O4/c1-6(14)16-12-9-5-15-13(17-9)11-8-3-2-7(4-8)10(11)12/h2-3,7-13H,4-5H2,1H3/t7-,8+,9+,10-,11+,12-,13+/m0/s1.
What are the key properties of [(1R,2R,3S,6R,7S,8R,9R)-11,12-dioxatetracyclo[7.2.1.13,6.02,7]tridec-4-en-8-yl] acetate?
[(1R,2R,3S,6R,7S,8R,9R)-11,12-dioxatetracyclo[7.2.1.13,6.02,7]tridec-4-en-8-yl] acetate has a molecular weight of 236.27 g/mol, XLogP of 1.11, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,6R,7S,8R,9R)-11,12-dioxatetracyclo[7.2.1.13,6.02,7]tridec-4-en-8-yl] acetate is sourced from PubChem (CID 10657446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).