methyl 1-hydroxy-3,5,6,7,8,8a-hexahydronaphthalene-2-carboxylate

C12H16O3 — CID 121016373

IUPACmethyl 1-hydroxy-3,5,6,7,8,8a-hexahydronaphthalene-2-carboxylate
SMILESCOC(=O)C1=C(O)C2CCCCC2=CC1
InChIInChI=1S/C12H16O3/c1-15-12(14)10-7-6-8-4-2-3-5-9(8)11(10)13/h6,9,13H,2-5,7H2,1H3
InChIKeyIDVFYRUWLUVJEE-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.49
Rot. Bonds1

About methyl 1-hydroxy-3,5,6,7,8,8a-hexahydronaphthalene-2-carboxylate

methyl 1-hydroxy-3,5,6,7,8,8a-hexahydronaphthalene-2-carboxylate (PubChem CID 121016373) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is methyl 1-hydroxy-3,5,6,7,8,8a-hexahydronaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-hydroxy-3,5,6,7,8,8a-hexahydronaphthalene-2-carboxylate
PubChem CID121016373
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Namemethyl 1-hydroxy-3,5,6,7,8,8a-hexahydronaphthalene-2-carboxylate
SMILESCOC(=O)C1=C(O)C2CCCCC2=CC1
InChIInChI=1S/C12H16O3/c1-15-12(14)10-7-6-8-4-2-3-5-9(8)11(10)13/h6,9,13H,2-5,7H2,1H3
InChIKeyIDVFYRUWLUVJEE-UHFFFAOYSA-N
XLogP2.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 1-hydroxy-3,5,6,7,8,8a-hexahydronaphthalene-2-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 1-hydroxy-3,5,6,7,8,8a-hexahydronaphthalene-2-carboxylate?
The IUPAC name of methyl 1-hydroxy-3,5,6,7,8,8a-hexahydronaphthalene-2-carboxylate (CID 121016373) is methyl 1-hydroxy-3,5,6,7,8,8a-hexahydronaphthalene-2-carboxylate.
What is the SMILES notation for methyl 1-hydroxy-3,5,6,7,8,8a-hexahydronaphthalene-2-carboxylate?
The canonical SMILES for methyl 1-hydroxy-3,5,6,7,8,8a-hexahydronaphthalene-2-carboxylate is COC(=O)C1=C(O)C2CCCCC2=CC1.
What is the InChIKey of methyl 1-hydroxy-3,5,6,7,8,8a-hexahydronaphthalene-2-carboxylate?
The InChIKey is IDVFYRUWLUVJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-15-12(14)10-7-6-8-4-2-3-5-9(8)11(10)13/h6,9,13H,2-5,7H2,1H3.
What are the key properties of methyl 1-hydroxy-3,5,6,7,8,8a-hexahydronaphthalene-2-carboxylate?
methyl 1-hydroxy-3,5,6,7,8,8a-hexahydronaphthalene-2-carboxylate has a molecular weight of 208.26 g/mol, XLogP of 2.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-hydroxy-3,5,6,7,8,8a-hexahydronaphthalene-2-carboxylate is sourced from PubChem (CID 121016373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).