methyl (2S,5Z)-4-oxospiro[bicyclo[5.2.1]deca-5,8-diene-10,1'-cyclopropane]-2-carboxylate

C14H16O3 — CID 146020417

IUPACmethyl (2S,5Z)-4-oxospiro[bicyclo[5.2.1]deca-5,8-diene-10,1'-cyclopropane]-2-carboxylate
SMILESCOC(=O)[C@H]1CC(=O)/C=C\C2C=CC1C21CC1
InChIInChI=1S/C14H16O3/c1-17-13(16)11-8-10(15)4-2-9-3-5-12(11)14(9)6-7-14/h2-5,9,11-12H,6-8H2,1H3/b4-2-/t9?,11-,12?/m0/s1
InChIKeyNALPBIHGCHBKTD-KIHCUCEUSA-N
MW232.28 g/mol
LogP1.89
Rot. Bonds1

About methyl (2S,5Z)-4-oxospiro[bicyclo[5.2.1]deca-5,8-diene-10,1'-cyclopropane]-2-carboxylate

methyl (2S,5Z)-4-oxospiro[bicyclo[5.2.1]deca-5,8-diene-10,1'-cyclopropane]-2-carboxylate (PubChem CID 146020417) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is methyl (2S,5Z)-4-oxospiro[bicyclo[5.2.1]deca-5,8-diene-10,1'-cyclopropane]-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,5Z)-4-oxospiro[bicyclo[5.2.1]deca-5,8-diene-10,1'-cyclopropane]-2-carboxylate
PubChem CID146020417
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Namemethyl (2S,5Z)-4-oxospiro[bicyclo[5.2.1]deca-5,8-diene-10,1'-cyclopropane]-2-carboxylate
SMILESCOC(=O)[C@H]1CC(=O)/C=C\C2C=CC1C21CC1
InChIInChI=1S/C14H16O3/c1-17-13(16)11-8-10(15)4-2-9-3-5-12(11)14(9)6-7-14/h2-5,9,11-12H,6-8H2,1H3/b4-2-/t9?,11-,12?/m0/s1
InChIKeyNALPBIHGCHBKTD-KIHCUCEUSA-N
XLogP1.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (2S,5Z)-4-oxospiro[bicyclo[5.2.1]deca-5,8-diene-10,1'-cyclopropane]-2-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,5Z)-4-oxospiro[bicyclo[5.2.1]deca-5,8-diene-10,1'-cyclopropane]-2-carboxylate?
The IUPAC name of methyl (2S,5Z)-4-oxospiro[bicyclo[5.2.1]deca-5,8-diene-10,1'-cyclopropane]-2-carboxylate (CID 146020417) is methyl (2S,5Z)-4-oxospiro[bicyclo[5.2.1]deca-5,8-diene-10,1'-cyclopropane]-2-carboxylate.
What is the SMILES notation for methyl (2S,5Z)-4-oxospiro[bicyclo[5.2.1]deca-5,8-diene-10,1'-cyclopropane]-2-carboxylate?
The canonical SMILES for methyl (2S,5Z)-4-oxospiro[bicyclo[5.2.1]deca-5,8-diene-10,1'-cyclopropane]-2-carboxylate is COC(=O)[C@H]1CC(=O)/C=C\C2C=CC1C21CC1.
What is the InChIKey of methyl (2S,5Z)-4-oxospiro[bicyclo[5.2.1]deca-5,8-diene-10,1'-cyclopropane]-2-carboxylate?
The InChIKey is NALPBIHGCHBKTD-KIHCUCEUSA-N. The full InChI is InChI=1S/C14H16O3/c1-17-13(16)11-8-10(15)4-2-9-3-5-12(11)14(9)6-7-14/h2-5,9,11-12H,6-8H2,1H3/b4-2-/t9?,11-,12?/m0/s1.
What are the key properties of methyl (2S,5Z)-4-oxospiro[bicyclo[5.2.1]deca-5,8-diene-10,1'-cyclopropane]-2-carboxylate?
methyl (2S,5Z)-4-oxospiro[bicyclo[5.2.1]deca-5,8-diene-10,1'-cyclopropane]-2-carboxylate has a molecular weight of 232.28 g/mol, XLogP of 1.89, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,5Z)-4-oxospiro[bicyclo[5.2.1]deca-5,8-diene-10,1'-cyclopropane]-2-carboxylate is sourced from PubChem (CID 146020417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).