methyl (2E)-2-[(1R,4S)-3-oxospiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-ylidene]acetate

C12H12O3 — CID 15317980

IUPACmethyl (2E)-2-[(1R,4S)-3-oxospiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-ylidene]acetate
SMILESCOC(=O)/C=C1/C(=O)[C@H]2C=C[C@@H]1C21CC1
InChIInChI=1S/C12H12O3/c1-15-10(13)6-7-8-2-3-9(11(7)14)12(8)4-5-12/h2-3,6,8-9H,4-5H2,1H3/b7-6+/t8-,9+/m0/s1
InChIKeyQUKMAKGLDHMWDE-PUCWJLDJSA-N
MW204.22 g/mol
LogP1.25
Rot. Bonds1

About methyl (2E)-2-[(1R,4S)-3-oxospiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-ylidene]acetate

methyl (2E)-2-[(1R,4S)-3-oxospiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-ylidene]acetate (PubChem CID 15317980) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is methyl (2E)-2-[(1R,4S)-3-oxospiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[(1R,4S)-3-oxospiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-ylidene]acetate
PubChem CID15317980
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Namemethyl (2E)-2-[(1R,4S)-3-oxospiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-ylidene]acetate
SMILESCOC(=O)/C=C1/C(=O)[C@H]2C=C[C@@H]1C21CC1
InChIInChI=1S/C12H12O3/c1-15-10(13)6-7-8-2-3-9(11(7)14)12(8)4-5-12/h2-3,6,8-9H,4-5H2,1H3/b7-6+/t8-,9+/m0/s1
InChIKeyQUKMAKGLDHMWDE-PUCWJLDJSA-N
XLogP1.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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methyl (1R,2S,4S)-7-propan-2-ylidenespiro[bicyclo[2.2.1]hept-5-ene-3,1'-cyclopropane]-2-carboxylate
CID 15313026
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Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(1R,4S)-3-oxospiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[(1R,4S)-3-oxospiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-ylidene]acetate (CID 15317980) is methyl (2E)-2-[(1R,4S)-3-oxospiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[(1R,4S)-3-oxospiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[(1R,4S)-3-oxospiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-ylidene]acetate is COC(=O)/C=C1/C(=O)[C@H]2C=C[C@@H]1C21CC1.
What is the InChIKey of methyl (2E)-2-[(1R,4S)-3-oxospiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-ylidene]acetate?
The InChIKey is QUKMAKGLDHMWDE-PUCWJLDJSA-N. The full InChI is InChI=1S/C12H12O3/c1-15-10(13)6-7-8-2-3-9(11(7)14)12(8)4-5-12/h2-3,6,8-9H,4-5H2,1H3/b7-6+/t8-,9+/m0/s1.
What are the key properties of methyl (2E)-2-[(1R,4S)-3-oxospiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-ylidene]acetate?
methyl (2E)-2-[(1R,4S)-3-oxospiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-ylidene]acetate has a molecular weight of 204.22 g/mol, XLogP of 1.25, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(1R,4S)-3-oxospiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-ylidene]acetate is sourced from PubChem (CID 15317980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).