methyl (1S,5S)-3-oxo-8-oxabicyclo[3.2.1]oct-6-ene-2-carboxylate

C9H10O4 — CID 10932054

IUPACmethyl (1S,5S)-3-oxo-8-oxabicyclo[3.2.1]oct-6-ene-2-carboxylate
SMILESCOC(=O)C1C(=O)C[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C9H10O4/c1-12-9(11)8-6(10)4-5-2-3-7(8)13-5/h2-3,5,7-8H,4H2,1H3/t5-,7+,8?/m1/s1
InChIKeySRCQBOGQAXHJIC-RARYBDLZSA-N
MW182.17 g/mol
LogP0.07
Rot. Bonds1

About methyl (1S,5S)-3-oxo-8-oxabicyclo[3.2.1]oct-6-ene-2-carboxylate

methyl (1S,5S)-3-oxo-8-oxabicyclo[3.2.1]oct-6-ene-2-carboxylate (PubChem CID 10932054) has the molecular formula C9H10O4 and a molecular weight of 182.17 g/mol. Its IUPAC name is methyl (1S,5S)-3-oxo-8-oxabicyclo[3.2.1]oct-6-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5S)-3-oxo-8-oxabicyclo[3.2.1]oct-6-ene-2-carboxylate
PubChem CID10932054
Molecular FormulaC9H10O4
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Namemethyl (1S,5S)-3-oxo-8-oxabicyclo[3.2.1]oct-6-ene-2-carboxylate
SMILESCOC(=O)C1C(=O)C[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C9H10O4/c1-12-9(11)8-6(10)4-5-2-3-7(8)13-5/h2-3,5,7-8H,4H2,1H3/t5-,7+,8?/m1/s1
InChIKeySRCQBOGQAXHJIC-RARYBDLZSA-N
XLogP0.07
TPSA52.60 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 ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,5S)-3-oxo-8-oxabicyclo[3.2.1]oct-6-ene-2-carboxylate?
The IUPAC name of methyl (1S,5S)-3-oxo-8-oxabicyclo[3.2.1]oct-6-ene-2-carboxylate (CID 10932054) is methyl (1S,5S)-3-oxo-8-oxabicyclo[3.2.1]oct-6-ene-2-carboxylate.
What is the SMILES notation for methyl (1S,5S)-3-oxo-8-oxabicyclo[3.2.1]oct-6-ene-2-carboxylate?
The canonical SMILES for methyl (1S,5S)-3-oxo-8-oxabicyclo[3.2.1]oct-6-ene-2-carboxylate is COC(=O)C1C(=O)C[C@H]2C=C[C@@H]1O2.
What is the InChIKey of methyl (1S,5S)-3-oxo-8-oxabicyclo[3.2.1]oct-6-ene-2-carboxylate?
The InChIKey is SRCQBOGQAXHJIC-RARYBDLZSA-N. The full InChI is InChI=1S/C9H10O4/c1-12-9(11)8-6(10)4-5-2-3-7(8)13-5/h2-3,5,7-8H,4H2,1H3/t5-,7+,8?/m1/s1.
What are the key properties of methyl (1S,5S)-3-oxo-8-oxabicyclo[3.2.1]oct-6-ene-2-carboxylate?
methyl (1S,5S)-3-oxo-8-oxabicyclo[3.2.1]oct-6-ene-2-carboxylate has a molecular weight of 182.17 g/mol, XLogP of 0.07, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5S)-3-oxo-8-oxabicyclo[3.2.1]oct-6-ene-2-carboxylate is sourced from PubChem (CID 10932054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).