[(1S,2S,6S,9R,10R,11R)-7-oxo-11-phenyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecan-10-yl] acetate

C16H16O7 — CID 10543670

IUPAC[(1S,2S,6S,9R,10R,11R)-7-oxo-11-phenyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecan-10-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H]2OC(=O)[C@H]3OCO[C@H]3[C@@H]2O[C@@H]1c1ccccc1
InChIInChI=1S/C16H16O7/c1-8(17)21-12-10(9-5-3-2-4-6-9)22-13-11-15(20-7-19-11)16(18)23-14(12)13/h2-6,10-15H,7H2,1H3/t10-,11+,12-,13+,14+,15+/m1/s1
InChIKeyKXHPETZDYCRUDV-QZOBBIQNSA-N
MW320.30 g/mol
LogP0.73
Rot. Bonds2

About [(1S,2S,6S,9R,10R,11R)-7-oxo-11-phenyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecan-10-yl] acetate

[(1S,2S,6S,9R,10R,11R)-7-oxo-11-phenyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecan-10-yl] acetate (PubChem CID 10543670) has the molecular formula C16H16O7 and a molecular weight of 320.30 g/mol. Its IUPAC name is [(1S,2S,6S,9R,10R,11R)-7-oxo-11-phenyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecan-10-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,6S,9R,10R,11R)-7-oxo-11-phenyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecan-10-yl] acetate
PubChem CID10543670
Molecular FormulaC16H16O7
Molecular Weight320.30 g/mol
Exact Mass320.09
IUPAC Name[(1S,2S,6S,9R,10R,11R)-7-oxo-11-phenyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecan-10-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H]2OC(=O)[C@H]3OCO[C@H]3[C@@H]2O[C@@H]1c1ccccc1
InChIInChI=1S/C16H16O7/c1-8(17)21-12-10(9-5-3-2-4-6-9)22-13-11-15(20-7-19-11)16(18)23-14(12)13/h2-6,10-15H,7H2,1H3/t10-,11+,12-,13+,14+,15+/m1/s1
InChIKeyKXHPETZDYCRUDV-QZOBBIQNSA-N
XLogP0.73
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(1S,2S,6S,9R,10R,11R)-7-oxo-11-phenyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecan-10-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,6S,9R,10R,11R)-7-oxo-11-phenyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecan-10-yl] acetate?
The IUPAC name of [(1S,2S,6S,9R,10R,11R)-7-oxo-11-phenyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecan-10-yl] acetate (CID 10543670) is [(1S,2S,6S,9R,10R,11R)-7-oxo-11-phenyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecan-10-yl] acetate.
What is the SMILES notation for [(1S,2S,6S,9R,10R,11R)-7-oxo-11-phenyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecan-10-yl] acetate?
The canonical SMILES for [(1S,2S,6S,9R,10R,11R)-7-oxo-11-phenyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecan-10-yl] acetate is CC(=O)O[C@H]1[C@@H]2OC(=O)[C@H]3OCO[C@H]3[C@@H]2O[C@@H]1c1ccccc1.
What is the InChIKey of [(1S,2S,6S,9R,10R,11R)-7-oxo-11-phenyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecan-10-yl] acetate?
The InChIKey is KXHPETZDYCRUDV-QZOBBIQNSA-N. The full InChI is InChI=1S/C16H16O7/c1-8(17)21-12-10(9-5-3-2-4-6-9)22-13-11-15(20-7-19-11)16(18)23-14(12)13/h2-6,10-15H,7H2,1H3/t10-,11+,12-,13+,14+,15+/m1/s1.
What are the key properties of [(1S,2S,6S,9R,10R,11R)-7-oxo-11-phenyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecan-10-yl] acetate?
[(1S,2S,6S,9R,10R,11R)-7-oxo-11-phenyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecan-10-yl] acetate has a molecular weight of 320.30 g/mol, XLogP of 0.73, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,6S,9R,10R,11R)-7-oxo-11-phenyl-3,5,8,12-tetraoxatricyclo[7.3.0.02,6]dodecan-10-yl] acetate is sourced from PubChem (CID 10543670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).