methyl (1R,2S,4R,5S,6R)-3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylate

C8H10O4 — CID 11355719

IUPACmethyl (1R,2S,4R,5S,6R)-3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H]2O[C@@H]1[C@H]1O[C@H]12
InChIInChI=1S/C8H10O4/c1-10-8(9)3-2-4-6-7(12-6)5(3)11-4/h3-7H,2H2,1H3/t3-,4-,5+,6+,7-/m1/s1
InChIKeyOARAGBOCQAZZPY-ULQPCXBYSA-N
MW170.16 g/mol
LogP-0.29
Rot. Bonds1

About methyl (1R,2S,4R,5S,6R)-3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylate

methyl (1R,2S,4R,5S,6R)-3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylate (PubChem CID 11355719) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is methyl (1R,2S,4R,5S,6R)-3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,4R,5S,6R)-3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylate
PubChem CID11355719
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Namemethyl (1R,2S,4R,5S,6R)-3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H]2O[C@@H]1[C@H]1O[C@H]12
InChIInChI=1S/C8H10O4/c1-10-8(9)3-2-4-6-7(12-6)5(3)11-4/h3-7H,2H2,1H3/t3-,4-,5+,6+,7-/m1/s1
InChIKeyOARAGBOCQAZZPY-ULQPCXBYSA-N
XLogP-0.29
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 5-0.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl (1R,2S,4R,5S,6R)-3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,4R,5S,6R)-3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylate?
The IUPAC name of methyl (1R,2S,4R,5S,6R)-3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylate (CID 11355719) is methyl (1R,2S,4R,5S,6R)-3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylate.
What is the SMILES notation for methyl (1R,2S,4R,5S,6R)-3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylate?
The canonical SMILES for methyl (1R,2S,4R,5S,6R)-3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylate is COC(=O)[C@@H]1C[C@H]2O[C@@H]1[C@H]1O[C@H]12.
What is the InChIKey of methyl (1R,2S,4R,5S,6R)-3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylate?
The InChIKey is OARAGBOCQAZZPY-ULQPCXBYSA-N. The full InChI is InChI=1S/C8H10O4/c1-10-8(9)3-2-4-6-7(12-6)5(3)11-4/h3-7H,2H2,1H3/t3-,4-,5+,6+,7-/m1/s1.
What are the key properties of methyl (1R,2S,4R,5S,6R)-3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylate?
methyl (1R,2S,4R,5S,6R)-3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylate has a molecular weight of 170.16 g/mol, XLogP of -0.29, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,4R,5S,6R)-3,8-dioxatricyclo[3.2.1.02,4]octane-6-carboxylate is sourced from PubChem (CID 11355719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).