methyl (1S,4S,5R)-3-oxo-2-oxabicyclo[3.2.1]oct-6-ene-4-carboxylate

C9H10O4 — CID 139265907

IUPACmethyl (1S,4S,5R)-3-oxo-2-oxabicyclo[3.2.1]oct-6-ene-4-carboxylate
SMILESCOC(=O)[C@H]1C(=O)O[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C9H10O4/c1-12-8(10)7-5-2-3-6(4-5)13-9(7)11/h2-3,5-7H,4H2,1H3/t5-,6+,7-/m0/s1
InChIKeyPXKYIQPJOYIJRI-XVMARJQXSA-N
MW182.17 g/mol
LogP0.28
Rot. Bonds1

About methyl (1S,4S,5R)-3-oxo-2-oxabicyclo[3.2.1]oct-6-ene-4-carboxylate

methyl (1S,4S,5R)-3-oxo-2-oxabicyclo[3.2.1]oct-6-ene-4-carboxylate (PubChem CID 139265907) has the molecular formula C9H10O4 and a molecular weight of 182.17 g/mol. Its IUPAC name is methyl (1S,4S,5R)-3-oxo-2-oxabicyclo[3.2.1]oct-6-ene-4-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4S,5R)-3-oxo-2-oxabicyclo[3.2.1]oct-6-ene-4-carboxylate
PubChem CID139265907
Molecular FormulaC9H10O4
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Namemethyl (1S,4S,5R)-3-oxo-2-oxabicyclo[3.2.1]oct-6-ene-4-carboxylate
SMILESCOC(=O)[C@H]1C(=O)O[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C9H10O4/c1-12-8(10)7-5-2-3-6(4-5)13-9(7)11/h2-3,5-7H,4H2,1H3/t5-,6+,7-/m0/s1
InChIKeyPXKYIQPJOYIJRI-XVMARJQXSA-N
XLogP0.28
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 ≤ 50.28
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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Related Compounds

dimethyl 2-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]propanedioate
CID 11264353
Methyl 8-butoxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate
CID 14917437
Methyl 8-ethoxy-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate
CID 14919543
[(3aS,5R,7aR)-2-oxo-3a,4,5,7a-tetrahydro-3H-1-benzofuran-5-yl] acetate
CID 101651427
[(3aS,5S,7aR)-2-oxo-3a,4,5,7a-tetrahydro-3H-1-benzofuran-5-yl] acetate
CID 101651428
Methyl 9-oxo-3,8-dioxatricyclo[5.2.2.02,6]undec-10-ene-1-carboxylate
CID 162415665
Dimethyl 2-(4-acetyloxycyclopent-2-en-1-yl)propanedioate
CID 12846345
8-(Methoxymethyl)-2-oxabicyclo[3.2.1]oct-6-en-3-one
CID 53819198
4,11-Dioxatricyclo[6.2.1.02,6]undec-9-ene-3,5-dione
CID 285932
dimethyl 2-[(1R,4R)-4-acetyloxycyclopent-2-en-1-yl]propanedioate
CID 11207576
methyl (3S,3aR,7aR)-2-oxo-3a,4,5,7a-tetrahydro-3H-1-benzofuran-3-carboxylate
CID 101947452
(1R,5S,8S)-8-(methoxymethyl)-2-oxabicyclo[3.2.1]oct-6-en-3-one
CID 134892580

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4S,5R)-3-oxo-2-oxabicyclo[3.2.1]oct-6-ene-4-carboxylate?
The IUPAC name of methyl (1S,4S,5R)-3-oxo-2-oxabicyclo[3.2.1]oct-6-ene-4-carboxylate (CID 139265907) is methyl (1S,4S,5R)-3-oxo-2-oxabicyclo[3.2.1]oct-6-ene-4-carboxylate.
What is the SMILES notation for methyl (1S,4S,5R)-3-oxo-2-oxabicyclo[3.2.1]oct-6-ene-4-carboxylate?
The canonical SMILES for methyl (1S,4S,5R)-3-oxo-2-oxabicyclo[3.2.1]oct-6-ene-4-carboxylate is COC(=O)[C@H]1C(=O)O[C@@H]2C=C[C@H]1C2.
What is the InChIKey of methyl (1S,4S,5R)-3-oxo-2-oxabicyclo[3.2.1]oct-6-ene-4-carboxylate?
The InChIKey is PXKYIQPJOYIJRI-XVMARJQXSA-N. The full InChI is InChI=1S/C9H10O4/c1-12-8(10)7-5-2-3-6(4-5)13-9(7)11/h2-3,5-7H,4H2,1H3/t5-,6+,7-/m0/s1.
What are the key properties of methyl (1S,4S,5R)-3-oxo-2-oxabicyclo[3.2.1]oct-6-ene-4-carboxylate?
methyl (1S,4S,5R)-3-oxo-2-oxabicyclo[3.2.1]oct-6-ene-4-carboxylate has a molecular weight of 182.17 g/mol, XLogP of 0.28, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4S,5R)-3-oxo-2-oxabicyclo[3.2.1]oct-6-ene-4-carboxylate is sourced from PubChem (CID 139265907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).