methyl (4R,5S,6R,9S)-9-hydroxytricyclo[4.3.0.01,4]non-2-ene-5-carboxylate

C11H14O3 — CID 15807648

IUPACmethyl (4R,5S,6R,9S)-9-hydroxytricyclo[4.3.0.01,4]non-2-ene-5-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2C=CC23[C@@H]1CC[C@@H]3O
InChIInChI=1S/C11H14O3/c1-14-10(13)9-6-2-3-8(12)11(6)5-4-7(9)11/h4-9,12H,2-3H2,1H3/t6-,7-,8+,9+,11?/m1/s1
InChIKeyAEFJPFFNEYRBNK-MGFGZQEKSA-N
MW194.23 g/mol
LogP0.73
Rot. Bonds1

About methyl (4R,5S,6R,9S)-9-hydroxytricyclo[4.3.0.01,4]non-2-ene-5-carboxylate

methyl (4R,5S,6R,9S)-9-hydroxytricyclo[4.3.0.01,4]non-2-ene-5-carboxylate (PubChem CID 15807648) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is methyl (4R,5S,6R,9S)-9-hydroxytricyclo[4.3.0.01,4]non-2-ene-5-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5S,6R,9S)-9-hydroxytricyclo[4.3.0.01,4]non-2-ene-5-carboxylate
PubChem CID15807648
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Namemethyl (4R,5S,6R,9S)-9-hydroxytricyclo[4.3.0.01,4]non-2-ene-5-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2C=CC23[C@@H]1CC[C@@H]3O
InChIInChI=1S/C11H14O3/c1-14-10(13)9-6-2-3-8(12)11(6)5-4-7(9)11/h4-9,12H,2-3H2,1H3/t6-,7-,8+,9+,11?/m1/s1
InChIKeyAEFJPFFNEYRBNK-MGFGZQEKSA-N
XLogP0.73
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (4R,5S,6R,9S)-9-hydroxytricyclo[4.3.0.01,4]non-2-ene-5-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 (4R,5S,6R,9S)-9-hydroxytricyclo[4.3.0.01,4]non-2-ene-5-carboxylate?
The IUPAC name of methyl (4R,5S,6R,9S)-9-hydroxytricyclo[4.3.0.01,4]non-2-ene-5-carboxylate (CID 15807648) is methyl (4R,5S,6R,9S)-9-hydroxytricyclo[4.3.0.01,4]non-2-ene-5-carboxylate.
What is the SMILES notation for methyl (4R,5S,6R,9S)-9-hydroxytricyclo[4.3.0.01,4]non-2-ene-5-carboxylate?
The canonical SMILES for methyl (4R,5S,6R,9S)-9-hydroxytricyclo[4.3.0.01,4]non-2-ene-5-carboxylate is COC(=O)[C@@H]1[C@H]2C=CC23[C@@H]1CC[C@@H]3O.
What is the InChIKey of methyl (4R,5S,6R,9S)-9-hydroxytricyclo[4.3.0.01,4]non-2-ene-5-carboxylate?
The InChIKey is AEFJPFFNEYRBNK-MGFGZQEKSA-N. The full InChI is InChI=1S/C11H14O3/c1-14-10(13)9-6-2-3-8(12)11(6)5-4-7(9)11/h4-9,12H,2-3H2,1H3/t6-,7-,8+,9+,11?/m1/s1.
What are the key properties of methyl (4R,5S,6R,9S)-9-hydroxytricyclo[4.3.0.01,4]non-2-ene-5-carboxylate?
methyl (4R,5S,6R,9S)-9-hydroxytricyclo[4.3.0.01,4]non-2-ene-5-carboxylate has a molecular weight of 194.23 g/mol, XLogP of 0.73, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5S,6R,9S)-9-hydroxytricyclo[4.3.0.01,4]non-2-ene-5-carboxylate is sourced from PubChem (CID 15807648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).