methyl (1R,2S,4S,5S)-6,7-dioxatricyclo[3.2.2.02,4]non-8-ene-3-carboxylate

C9H10O4 — CID 134929147

IUPACmethyl (1R,2S,4S,5S)-6,7-dioxatricyclo[3.2.2.02,4]non-8-ene-3-carboxylate
SMILESCOC(=O)C1[C@@H]2[C@@H]1[C@H]1C=C[C@@H]2OO1
InChIInChI=1S/C9H10O4/c1-11-9(10)8-6-4-2-3-5(7(6)8)13-12-4/h2-8H,1H3/t4-,5+,6-,7-,8?/m0/s1
InChIKeyQDIDWXLMGLOAEP-NHLUQKHUSA-N
MW182.17 g/mol
LogP0.29
Rot. Bonds1

About methyl (1R,2S,4S,5S)-6,7-dioxatricyclo[3.2.2.02,4]non-8-ene-3-carboxylate

methyl (1R,2S,4S,5S)-6,7-dioxatricyclo[3.2.2.02,4]non-8-ene-3-carboxylate (PubChem CID 134929147) has the molecular formula C9H10O4 and a molecular weight of 182.17 g/mol. Its IUPAC name is methyl (1R,2S,4S,5S)-6,7-dioxatricyclo[3.2.2.02,4]non-8-ene-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,4S,5S)-6,7-dioxatricyclo[3.2.2.02,4]non-8-ene-3-carboxylate
PubChem CID134929147
Molecular FormulaC9H10O4
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Namemethyl (1R,2S,4S,5S)-6,7-dioxatricyclo[3.2.2.02,4]non-8-ene-3-carboxylate
SMILESCOC(=O)C1[C@@H]2[C@@H]1[C@H]1C=C[C@@H]2OO1
InChIInChI=1S/C9H10O4/c1-11-9(10)8-6-4-2-3-5(7(6)8)13-12-4/h2-8H,1H3/t4-,5+,6-,7-,8?/m0/s1
InChIKeyQDIDWXLMGLOAEP-NHLUQKHUSA-N
XLogP0.29
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,4S,5S)-6,7-dioxatricyclo[3.2.2.02,4]non-8-ene-3-carboxylate?
The IUPAC name of methyl (1R,2S,4S,5S)-6,7-dioxatricyclo[3.2.2.02,4]non-8-ene-3-carboxylate (CID 134929147) is methyl (1R,2S,4S,5S)-6,7-dioxatricyclo[3.2.2.02,4]non-8-ene-3-carboxylate.
What is the SMILES notation for methyl (1R,2S,4S,5S)-6,7-dioxatricyclo[3.2.2.02,4]non-8-ene-3-carboxylate?
The canonical SMILES for methyl (1R,2S,4S,5S)-6,7-dioxatricyclo[3.2.2.02,4]non-8-ene-3-carboxylate is COC(=O)C1[C@@H]2[C@@H]1[C@H]1C=C[C@@H]2OO1.
What is the InChIKey of methyl (1R,2S,4S,5S)-6,7-dioxatricyclo[3.2.2.02,4]non-8-ene-3-carboxylate?
The InChIKey is QDIDWXLMGLOAEP-NHLUQKHUSA-N. The full InChI is InChI=1S/C9H10O4/c1-11-9(10)8-6-4-2-3-5(7(6)8)13-12-4/h2-8H,1H3/t4-,5+,6-,7-,8?/m0/s1.
What are the key properties of methyl (1R,2S,4S,5S)-6,7-dioxatricyclo[3.2.2.02,4]non-8-ene-3-carboxylate?
methyl (1R,2S,4S,5S)-6,7-dioxatricyclo[3.2.2.02,4]non-8-ene-3-carboxylate has a molecular weight of 182.17 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,4S,5S)-6,7-dioxatricyclo[3.2.2.02,4]non-8-ene-3-carboxylate is sourced from PubChem (CID 134929147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).