(1R,2R,6R,7R,8R)-11-acetylspiro[3-oxatricyclo[5.2.2.02,6]undec-10-ene-8,5'-oxolane]-2',9-dione

C15H16O5 — CID 101187403

IUPAC(1R,2R,6R,7R,8R)-11-acetylspiro[3-oxatricyclo[5.2.2.02,6]undec-10-ene-8,5'-oxolane]-2',9-dione
SMILESCC(=O)C1=C[C@H]2C(=O)[C@@]3(CCC(=O)O3)[C@@H]1[C@H]1CCO[C@H]12
InChIInChI=1S/C15H16O5/c1-7(16)9-6-10-13-8(3-5-19-13)12(9)15(14(10)18)4-2-11(17)20-15/h6,8,10,12-13H,2-5H2,1H3/t8-,10-,12-,13-,15-/m1/s1
InChIKeyNMEQIILYNDDSHD-LPXRMJKRSA-N
MW276.29 g/mol
LogP0.81
Rot. Bonds1

About (1R,2R,6R,7R,8R)-11-acetylspiro[3-oxatricyclo[5.2.2.02,6]undec-10-ene-8,5'-oxolane]-2',9-dione

(1R,2R,6R,7R,8R)-11-acetylspiro[3-oxatricyclo[5.2.2.02,6]undec-10-ene-8,5'-oxolane]-2',9-dione (PubChem CID 101187403) has the molecular formula C15H16O5 and a molecular weight of 276.29 g/mol. Its IUPAC name is (1R,2R,6R,7R,8R)-11-acetylspiro[3-oxatricyclo[5.2.2.02,6]undec-10-ene-8,5'-oxolane]-2',9-dione.

Molecular Properties

Compound Name(1R,2R,6R,7R,8R)-11-acetylspiro[3-oxatricyclo[5.2.2.02,6]undec-10-ene-8,5'-oxolane]-2',9-dione
PubChem CID101187403
Molecular FormulaC15H16O5
Molecular Weight276.29 g/mol
Exact Mass276.10
IUPAC Name(1R,2R,6R,7R,8R)-11-acetylspiro[3-oxatricyclo[5.2.2.02,6]undec-10-ene-8,5'-oxolane]-2',9-dione
SMILESCC(=O)C1=C[C@H]2C(=O)[C@@]3(CCC(=O)O3)[C@@H]1[C@H]1CCO[C@H]12
InChIInChI=1S/C15H16O5/c1-7(16)9-6-10-13-8(3-5-19-13)12(9)15(14(10)18)4-2-11(17)20-15/h6,8,10,12-13H,2-5H2,1H3/t8-,10-,12-,13-,15-/m1/s1
InChIKeyNMEQIILYNDDSHD-LPXRMJKRSA-N
XLogP0.81
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,2R,6R,7R,8R)-11-acetylspiro[3-oxatricyclo[5.2.2.02,6]undec-10-ene-8,5'-oxolane]-2',9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,7R,8R)-11-acetylspiro[3-oxatricyclo[5.2.2.02,6]undec-10-ene-8,5'-oxolane]-2',9-dione?
The IUPAC name of (1R,2R,6R,7R,8R)-11-acetylspiro[3-oxatricyclo[5.2.2.02,6]undec-10-ene-8,5'-oxolane]-2',9-dione (CID 101187403) is (1R,2R,6R,7R,8R)-11-acetylspiro[3-oxatricyclo[5.2.2.02,6]undec-10-ene-8,5'-oxolane]-2',9-dione.
What is the SMILES notation for (1R,2R,6R,7R,8R)-11-acetylspiro[3-oxatricyclo[5.2.2.02,6]undec-10-ene-8,5'-oxolane]-2',9-dione?
The canonical SMILES for (1R,2R,6R,7R,8R)-11-acetylspiro[3-oxatricyclo[5.2.2.02,6]undec-10-ene-8,5'-oxolane]-2',9-dione is CC(=O)C1=C[C@H]2C(=O)[C@@]3(CCC(=O)O3)[C@@H]1[C@H]1CCO[C@H]12.
What is the InChIKey of (1R,2R,6R,7R,8R)-11-acetylspiro[3-oxatricyclo[5.2.2.02,6]undec-10-ene-8,5'-oxolane]-2',9-dione?
The InChIKey is NMEQIILYNDDSHD-LPXRMJKRSA-N. The full InChI is InChI=1S/C15H16O5/c1-7(16)9-6-10-13-8(3-5-19-13)12(9)15(14(10)18)4-2-11(17)20-15/h6,8,10,12-13H,2-5H2,1H3/t8-,10-,12-,13-,15-/m1/s1.
What are the key properties of (1R,2R,6R,7R,8R)-11-acetylspiro[3-oxatricyclo[5.2.2.02,6]undec-10-ene-8,5'-oxolane]-2',9-dione?
(1R,2R,6R,7R,8R)-11-acetylspiro[3-oxatricyclo[5.2.2.02,6]undec-10-ene-8,5'-oxolane]-2',9-dione has a molecular weight of 276.29 g/mol, XLogP of 0.81, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,7R,8R)-11-acetylspiro[3-oxatricyclo[5.2.2.02,6]undec-10-ene-8,5'-oxolane]-2',9-dione is sourced from PubChem (CID 101187403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).