dimethyl (4aS,8aR)-2-oxo-1,3,4,8a-tetrahydronaphthalene-1,4a-dicarboxylate

C14H16O5 — CID 11032734

IUPACdimethyl (4aS,8aR)-2-oxo-1,3,4,8a-tetrahydronaphthalene-1,4a-dicarboxylate
SMILESCOC(=O)C1C(=O)CC[C@]2(C(=O)OC)C=CC=C[C@H]12
InChIInChI=1S/C14H16O5/c1-18-12(16)11-9-5-3-4-7-14(9,13(17)19-2)8-6-10(11)15/h3-5,7,9,11H,6,8H2,1-2H3/t9-,11?,14-/m1/s1
InChIKeyLWWRBIRYMNLLRY-FVNFBUEFSA-N
MW264.28 g/mol
LogP1.04
Rot. Bonds2

About dimethyl (4aS,8aR)-2-oxo-1,3,4,8a-tetrahydronaphthalene-1,4a-dicarboxylate

dimethyl (4aS,8aR)-2-oxo-1,3,4,8a-tetrahydronaphthalene-1,4a-dicarboxylate (PubChem CID 11032734) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is dimethyl (4aS,8aR)-2-oxo-1,3,4,8a-tetrahydronaphthalene-1,4a-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4aS,8aR)-2-oxo-1,3,4,8a-tetrahydronaphthalene-1,4a-dicarboxylate
PubChem CID11032734
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Namedimethyl (4aS,8aR)-2-oxo-1,3,4,8a-tetrahydronaphthalene-1,4a-dicarboxylate
SMILESCOC(=O)C1C(=O)CC[C@]2(C(=O)OC)C=CC=C[C@H]12
InChIInChI=1S/C14H16O5/c1-18-12(16)11-9-5-3-4-7-14(9,13(17)19-2)8-6-10(11)15/h3-5,7,9,11H,6,8H2,1-2H3/t9-,11?,14-/m1/s1
InChIKeyLWWRBIRYMNLLRY-FVNFBUEFSA-N
XLogP1.04
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze dimethyl (4aS,8aR)-2-oxo-1,3,4,8a-tetrahydronaphthalene-1,4a-dicarboxylate 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 dimethyl (4aS,8aR)-2-oxo-1,3,4,8a-tetrahydronaphthalene-1,4a-dicarboxylate?
The IUPAC name of dimethyl (4aS,8aR)-2-oxo-1,3,4,8a-tetrahydronaphthalene-1,4a-dicarboxylate (CID 11032734) is dimethyl (4aS,8aR)-2-oxo-1,3,4,8a-tetrahydronaphthalene-1,4a-dicarboxylate.
What is the SMILES notation for dimethyl (4aS,8aR)-2-oxo-1,3,4,8a-tetrahydronaphthalene-1,4a-dicarboxylate?
The canonical SMILES for dimethyl (4aS,8aR)-2-oxo-1,3,4,8a-tetrahydronaphthalene-1,4a-dicarboxylate is COC(=O)C1C(=O)CC[C@]2(C(=O)OC)C=CC=C[C@H]12.
What is the InChIKey of dimethyl (4aS,8aR)-2-oxo-1,3,4,8a-tetrahydronaphthalene-1,4a-dicarboxylate?
The InChIKey is LWWRBIRYMNLLRY-FVNFBUEFSA-N. The full InChI is InChI=1S/C14H16O5/c1-18-12(16)11-9-5-3-4-7-14(9,13(17)19-2)8-6-10(11)15/h3-5,7,9,11H,6,8H2,1-2H3/t9-,11?,14-/m1/s1.
What are the key properties of dimethyl (4aS,8aR)-2-oxo-1,3,4,8a-tetrahydronaphthalene-1,4a-dicarboxylate?
dimethyl (4aS,8aR)-2-oxo-1,3,4,8a-tetrahydronaphthalene-1,4a-dicarboxylate has a molecular weight of 264.28 g/mol, XLogP of 1.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4aS,8aR)-2-oxo-1,3,4,8a-tetrahydronaphthalene-1,4a-dicarboxylate is sourced from PubChem (CID 11032734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).