[(1R,2R,6R,8R,9S)-1-acetyloxy-4,4-dimethyl-3,5,7-trioxatricyclo[6.3.0.02,6]undec-10-en-9-yl] acetate

C14H18O7 — CID 10827912

IUPAC[(1R,2R,6R,8R,9S)-1-acetyloxy-4,4-dimethyl-3,5,7-trioxatricyclo[6.3.0.02,6]undec-10-en-9-yl] acetate
SMILESCC(=O)O[C@H]1C=C[C@@]2(OC(C)=O)[C@@H]1O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C14H18O7/c1-7(15)17-9-5-6-14(19-8(2)16)10(9)18-12-11(14)20-13(3,4)21-12/h5-6,9-12H,1-4H3/t9-,10+,11-,12+,14+/m0/s1
InChIKeyQZBPRJRHZKKTGV-SVPLCASGSA-N
MW298.29 g/mol
LogP0.67
Rot. Bonds2

About [(1R,2R,6R,8R,9S)-1-acetyloxy-4,4-dimethyl-3,5,7-trioxatricyclo[6.3.0.02,6]undec-10-en-9-yl] acetate

[(1R,2R,6R,8R,9S)-1-acetyloxy-4,4-dimethyl-3,5,7-trioxatricyclo[6.3.0.02,6]undec-10-en-9-yl] acetate (PubChem CID 10827912) has the molecular formula C14H18O7 and a molecular weight of 298.29 g/mol. Its IUPAC name is [(1R,2R,6R,8R,9S)-1-acetyloxy-4,4-dimethyl-3,5,7-trioxatricyclo[6.3.0.02,6]undec-10-en-9-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,6R,8R,9S)-1-acetyloxy-4,4-dimethyl-3,5,7-trioxatricyclo[6.3.0.02,6]undec-10-en-9-yl] acetate
PubChem CID10827912
Molecular FormulaC14H18O7
Molecular Weight298.29 g/mol
Exact Mass298.11
IUPAC Name[(1R,2R,6R,8R,9S)-1-acetyloxy-4,4-dimethyl-3,5,7-trioxatricyclo[6.3.0.02,6]undec-10-en-9-yl] acetate
SMILESCC(=O)O[C@H]1C=C[C@@]2(OC(C)=O)[C@@H]1O[C@@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C14H18O7/c1-7(15)17-9-5-6-14(19-8(2)16)10(9)18-12-11(14)20-13(3,4)21-12/h5-6,9-12H,1-4H3/t9-,10+,11-,12+,14+/m0/s1
InChIKeyQZBPRJRHZKKTGV-SVPLCASGSA-N
XLogP0.67
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R,2R,6R,8R,9S)-1-acetyloxy-4,4-dimethyl-3,5,7-trioxatricyclo[6.3.0.02,6]undec-10-en-9-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,6R,8R,9S)-1-acetyloxy-4,4-dimethyl-3,5,7-trioxatricyclo[6.3.0.02,6]undec-10-en-9-yl] acetate?
The IUPAC name of [(1R,2R,6R,8R,9S)-1-acetyloxy-4,4-dimethyl-3,5,7-trioxatricyclo[6.3.0.02,6]undec-10-en-9-yl] acetate (CID 10827912) is [(1R,2R,6R,8R,9S)-1-acetyloxy-4,4-dimethyl-3,5,7-trioxatricyclo[6.3.0.02,6]undec-10-en-9-yl] acetate.
What is the SMILES notation for [(1R,2R,6R,8R,9S)-1-acetyloxy-4,4-dimethyl-3,5,7-trioxatricyclo[6.3.0.02,6]undec-10-en-9-yl] acetate?
The canonical SMILES for [(1R,2R,6R,8R,9S)-1-acetyloxy-4,4-dimethyl-3,5,7-trioxatricyclo[6.3.0.02,6]undec-10-en-9-yl] acetate is CC(=O)O[C@H]1C=C[C@@]2(OC(C)=O)[C@@H]1O[C@@H]1OC(C)(C)O[C@@H]12.
What is the InChIKey of [(1R,2R,6R,8R,9S)-1-acetyloxy-4,4-dimethyl-3,5,7-trioxatricyclo[6.3.0.02,6]undec-10-en-9-yl] acetate?
The InChIKey is QZBPRJRHZKKTGV-SVPLCASGSA-N. The full InChI is InChI=1S/C14H18O7/c1-7(15)17-9-5-6-14(19-8(2)16)10(9)18-12-11(14)20-13(3,4)21-12/h5-6,9-12H,1-4H3/t9-,10+,11-,12+,14+/m0/s1.
What are the key properties of [(1R,2R,6R,8R,9S)-1-acetyloxy-4,4-dimethyl-3,5,7-trioxatricyclo[6.3.0.02,6]undec-10-en-9-yl] acetate?
[(1R,2R,6R,8R,9S)-1-acetyloxy-4,4-dimethyl-3,5,7-trioxatricyclo[6.3.0.02,6]undec-10-en-9-yl] acetate has a molecular weight of 298.29 g/mol, XLogP of 0.67, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,6R,8R,9S)-1-acetyloxy-4,4-dimethyl-3,5,7-trioxatricyclo[6.3.0.02,6]undec-10-en-9-yl] acetate is sourced from PubChem (CID 10827912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).