[(1R,2R,3R,6R,7S)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] acetate

C9H10O5 — CID 10750455

IUPAC[(1R,2R,3R,6R,7S)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H]2OC(=O)[C@@H]3C[C@H]1O[C@H]23
InChIInChI=1S/C9H10O5/c1-3(10)12-7-5-2-4-6(13-5)8(7)14-9(4)11/h4-8H,2H2,1H3/t4-,5-,6+,7-,8-/m1/s1
InChIKeyDGDDACFZVPRMSR-JAJWTYFOSA-N
MW198.17 g/mol
LogP-0.37
Rot. Bonds1

About [(1R,2R,3R,6R,7S)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] acetate

[(1R,2R,3R,6R,7S)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] acetate (PubChem CID 10750455) has the molecular formula C9H10O5 and a molecular weight of 198.17 g/mol. Its IUPAC name is [(1R,2R,3R,6R,7S)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,3R,6R,7S)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] acetate
PubChem CID10750455
Molecular FormulaC9H10O5
Molecular Weight198.17 g/mol
Exact Mass198.05
IUPAC Name[(1R,2R,3R,6R,7S)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H]2OC(=O)[C@@H]3C[C@H]1O[C@H]23
InChIInChI=1S/C9H10O5/c1-3(10)12-7-5-2-4-6(13-5)8(7)14-9(4)11/h4-8H,2H2,1H3/t4-,5-,6+,7-,8-/m1/s1
InChIKeyDGDDACFZVPRMSR-JAJWTYFOSA-N
XLogP-0.37
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.17
LogP ≤ 5-0.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,6R,7S)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] acetate?
The IUPAC name of [(1R,2R,3R,6R,7S)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] acetate (CID 10750455) is [(1R,2R,3R,6R,7S)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] acetate.
What is the SMILES notation for [(1R,2R,3R,6R,7S)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] acetate?
The canonical SMILES for [(1R,2R,3R,6R,7S)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] acetate is CC(=O)O[C@H]1[C@@H]2OC(=O)[C@@H]3C[C@H]1O[C@H]23.
What is the InChIKey of [(1R,2R,3R,6R,7S)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] acetate?
The InChIKey is DGDDACFZVPRMSR-JAJWTYFOSA-N. The full InChI is InChI=1S/C9H10O5/c1-3(10)12-7-5-2-4-6(13-5)8(7)14-9(4)11/h4-8H,2H2,1H3/t4-,5-,6+,7-,8-/m1/s1.
What are the key properties of [(1R,2R,3R,6R,7S)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] acetate?
[(1R,2R,3R,6R,7S)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] acetate has a molecular weight of 198.17 g/mol, XLogP of -0.37, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,6R,7S)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl] acetate is sourced from PubChem (CID 10750455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).