ethyl (1R,4R,6R)-1-methyl-3-oxo-6-prop-1-en-2-yl-2-oxabicyclo[2.2.1]heptane-4-carboxylate

C13H18O4 — CID 101216931

IUPACethyl (1R,4R,6R)-1-methyl-3-oxo-6-prop-1-en-2-yl-2-oxabicyclo[2.2.1]heptane-4-carboxylate
SMILESC=C(C)[C@H]1C[C@]2(C(=O)OCC)C[C@@]1(C)OC2=O
InChIInChI=1S/C13H18O4/c1-5-16-10(14)13-6-9(8(2)3)12(4,7-13)17-11(13)15/h9H,2,5-7H2,1,3-4H3/t9-,12-,13-/m1/s1
InChIKeyAXUNEZFMQUSPGX-OASPWFOLSA-N
MW238.28 g/mol
LogP1.84
Rot. Bonds3

About ethyl (1R,4R,6R)-1-methyl-3-oxo-6-prop-1-en-2-yl-2-oxabicyclo[2.2.1]heptane-4-carboxylate

ethyl (1R,4R,6R)-1-methyl-3-oxo-6-prop-1-en-2-yl-2-oxabicyclo[2.2.1]heptane-4-carboxylate (PubChem CID 101216931) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is ethyl (1R,4R,6R)-1-methyl-3-oxo-6-prop-1-en-2-yl-2-oxabicyclo[2.2.1]heptane-4-carboxylate.

Molecular Properties

Compound Nameethyl (1R,4R,6R)-1-methyl-3-oxo-6-prop-1-en-2-yl-2-oxabicyclo[2.2.1]heptane-4-carboxylate
PubChem CID101216931
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Nameethyl (1R,4R,6R)-1-methyl-3-oxo-6-prop-1-en-2-yl-2-oxabicyclo[2.2.1]heptane-4-carboxylate
SMILESC=C(C)[C@H]1C[C@]2(C(=O)OCC)C[C@@]1(C)OC2=O
InChIInChI=1S/C13H18O4/c1-5-16-10(14)13-6-9(8(2)3)12(4,7-13)17-11(13)15/h9H,2,5-7H2,1,3-4H3/t9-,12-,13-/m1/s1
InChIKeyAXUNEZFMQUSPGX-OASPWFOLSA-N
XLogP1.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.84
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 ethyl (1R,4R,6R)-1-methyl-3-oxo-6-prop-1-en-2-yl-2-oxabicyclo[2.2.1]heptane-4-carboxylate?
The IUPAC name of ethyl (1R,4R,6R)-1-methyl-3-oxo-6-prop-1-en-2-yl-2-oxabicyclo[2.2.1]heptane-4-carboxylate (CID 101216931) is ethyl (1R,4R,6R)-1-methyl-3-oxo-6-prop-1-en-2-yl-2-oxabicyclo[2.2.1]heptane-4-carboxylate.
What is the SMILES notation for ethyl (1R,4R,6R)-1-methyl-3-oxo-6-prop-1-en-2-yl-2-oxabicyclo[2.2.1]heptane-4-carboxylate?
The canonical SMILES for ethyl (1R,4R,6R)-1-methyl-3-oxo-6-prop-1-en-2-yl-2-oxabicyclo[2.2.1]heptane-4-carboxylate is C=C(C)[C@H]1C[C@]2(C(=O)OCC)C[C@@]1(C)OC2=O.
What is the InChIKey of ethyl (1R,4R,6R)-1-methyl-3-oxo-6-prop-1-en-2-yl-2-oxabicyclo[2.2.1]heptane-4-carboxylate?
The InChIKey is AXUNEZFMQUSPGX-OASPWFOLSA-N. The full InChI is InChI=1S/C13H18O4/c1-5-16-10(14)13-6-9(8(2)3)12(4,7-13)17-11(13)15/h9H,2,5-7H2,1,3-4H3/t9-,12-,13-/m1/s1.
What are the key properties of ethyl (1R,4R,6R)-1-methyl-3-oxo-6-prop-1-en-2-yl-2-oxabicyclo[2.2.1]heptane-4-carboxylate?
ethyl (1R,4R,6R)-1-methyl-3-oxo-6-prop-1-en-2-yl-2-oxabicyclo[2.2.1]heptane-4-carboxylate has a molecular weight of 238.28 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,4R,6R)-1-methyl-3-oxo-6-prop-1-en-2-yl-2-oxabicyclo[2.2.1]heptane-4-carboxylate is sourced from PubChem (CID 101216931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).