methyl (1S,5R,8S)-5-methyl-4-oxotricyclo[6.3.0.01,5]undec-9-ene-3-carboxylate

C14H18O3 — CID 10879056

IUPACmethyl (1S,5R,8S)-5-methyl-4-oxotricyclo[6.3.0.01,5]undec-9-ene-3-carboxylate
SMILESCOC(=O)C1C[C@@]23CC=C[C@@H]2CC[C@@]3(C)C1=O
InChIInChI=1S/C14H18O3/c1-13-7-5-9-4-3-6-14(9,13)8-10(11(13)15)12(16)17-2/h3-4,9-10H,5-8H2,1-2H3/t9-,10?,13+,14+/m1/s1
InChIKeyOCALDPJSQFWFMB-RTIKCRKYSA-N
MW234.29 g/mol
LogP2.11
Rot. Bonds1

About methyl (1S,5R,8S)-5-methyl-4-oxotricyclo[6.3.0.01,5]undec-9-ene-3-carboxylate

methyl (1S,5R,8S)-5-methyl-4-oxotricyclo[6.3.0.01,5]undec-9-ene-3-carboxylate (PubChem CID 10879056) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is methyl (1S,5R,8S)-5-methyl-4-oxotricyclo[6.3.0.01,5]undec-9-ene-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5R,8S)-5-methyl-4-oxotricyclo[6.3.0.01,5]undec-9-ene-3-carboxylate
PubChem CID10879056
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Namemethyl (1S,5R,8S)-5-methyl-4-oxotricyclo[6.3.0.01,5]undec-9-ene-3-carboxylate
SMILESCOC(=O)C1C[C@@]23CC=C[C@@H]2CC[C@@]3(C)C1=O
InChIInChI=1S/C14H18O3/c1-13-7-5-9-4-3-6-14(9,13)8-10(11(13)15)12(16)17-2/h3-4,9-10H,5-8H2,1-2H3/t9-,10?,13+,14+/m1/s1
InChIKeyOCALDPJSQFWFMB-RTIKCRKYSA-N
XLogP2.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (1S,5R,8S)-5-methyl-4-oxotricyclo[6.3.0.01,5]undec-9-ene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (1S,5R,8S)-5-methyl-4-oxotricyclo[6.3.0.01,5]undec-9-ene-3-carboxylate?
The IUPAC name of methyl (1S,5R,8S)-5-methyl-4-oxotricyclo[6.3.0.01,5]undec-9-ene-3-carboxylate (CID 10879056) is methyl (1S,5R,8S)-5-methyl-4-oxotricyclo[6.3.0.01,5]undec-9-ene-3-carboxylate.
What is the SMILES notation for methyl (1S,5R,8S)-5-methyl-4-oxotricyclo[6.3.0.01,5]undec-9-ene-3-carboxylate?
The canonical SMILES for methyl (1S,5R,8S)-5-methyl-4-oxotricyclo[6.3.0.01,5]undec-9-ene-3-carboxylate is COC(=O)C1C[C@@]23CC=C[C@@H]2CC[C@@]3(C)C1=O.
What is the InChIKey of methyl (1S,5R,8S)-5-methyl-4-oxotricyclo[6.3.0.01,5]undec-9-ene-3-carboxylate?
The InChIKey is OCALDPJSQFWFMB-RTIKCRKYSA-N. The full InChI is InChI=1S/C14H18O3/c1-13-7-5-9-4-3-6-14(9,13)8-10(11(13)15)12(16)17-2/h3-4,9-10H,5-8H2,1-2H3/t9-,10?,13+,14+/m1/s1.
What are the key properties of methyl (1S,5R,8S)-5-methyl-4-oxotricyclo[6.3.0.01,5]undec-9-ene-3-carboxylate?
methyl (1S,5R,8S)-5-methyl-4-oxotricyclo[6.3.0.01,5]undec-9-ene-3-carboxylate has a molecular weight of 234.29 g/mol, XLogP of 2.11, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5R,8S)-5-methyl-4-oxotricyclo[6.3.0.01,5]undec-9-ene-3-carboxylate is sourced from PubChem (CID 10879056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).