ethyl (1R,4aR,10aS)-1,4a-dimethyl-2-oxo-4,9,10,10a-tetrahydro-3H-phenanthrene-1-carboxylate

C19H24O3 — CID 15361598

IUPACethyl (1R,4aR,10aS)-1,4a-dimethyl-2-oxo-4,9,10,10a-tetrahydro-3H-phenanthrene-1-carboxylate
SMILESCCOC(=O)[C@@]1(C)C(=O)CC[C@@]2(C)c3ccccc3CC[C@H]12
InChIInChI=1S/C19H24O3/c1-4-22-17(21)19(3)15-10-9-13-7-5-6-8-14(13)18(15,2)12-11-16(19)20/h5-8,15H,4,9-12H2,1-3H3/t15-,18-,19+/m0/s1
InChIKeyALCPEEXFSQPBAO-ZYSHUDEJSA-N
MW300.40 g/mol
LogP3.44
Rot. Bonds2

About ethyl (1R,4aR,10aS)-1,4a-dimethyl-2-oxo-4,9,10,10a-tetrahydro-3H-phenanthrene-1-carboxylate

ethyl (1R,4aR,10aS)-1,4a-dimethyl-2-oxo-4,9,10,10a-tetrahydro-3H-phenanthrene-1-carboxylate (PubChem CID 15361598) has the molecular formula C19H24O3 and a molecular weight of 300.40 g/mol. Its IUPAC name is ethyl (1R,4aR,10aS)-1,4a-dimethyl-2-oxo-4,9,10,10a-tetrahydro-3H-phenanthrene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,4aR,10aS)-1,4a-dimethyl-2-oxo-4,9,10,10a-tetrahydro-3H-phenanthrene-1-carboxylate
PubChem CID15361598
Molecular FormulaC19H24O3
Molecular Weight300.40 g/mol
Exact Mass300.17
IUPAC Nameethyl (1R,4aR,10aS)-1,4a-dimethyl-2-oxo-4,9,10,10a-tetrahydro-3H-phenanthrene-1-carboxylate
SMILESCCOC(=O)[C@@]1(C)C(=O)CC[C@@]2(C)c3ccccc3CC[C@H]12
InChIInChI=1S/C19H24O3/c1-4-22-17(21)19(3)15-10-9-13-7-5-6-8-14(13)18(15,2)12-11-16(19)20/h5-8,15H,4,9-12H2,1-3H3/t15-,18-,19+/m0/s1
InChIKeyALCPEEXFSQPBAO-ZYSHUDEJSA-N
XLogP3.44
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (1R,4aR,10aS)-1,4a-dimethyl-2-oxo-4,9,10,10a-tetrahydro-3H-phenanthrene-1-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 ethyl (1R,4aR,10aS)-1,4a-dimethyl-2-oxo-4,9,10,10a-tetrahydro-3H-phenanthrene-1-carboxylate?
The IUPAC name of ethyl (1R,4aR,10aS)-1,4a-dimethyl-2-oxo-4,9,10,10a-tetrahydro-3H-phenanthrene-1-carboxylate (CID 15361598) is ethyl (1R,4aR,10aS)-1,4a-dimethyl-2-oxo-4,9,10,10a-tetrahydro-3H-phenanthrene-1-carboxylate.
What is the SMILES notation for ethyl (1R,4aR,10aS)-1,4a-dimethyl-2-oxo-4,9,10,10a-tetrahydro-3H-phenanthrene-1-carboxylate?
The canonical SMILES for ethyl (1R,4aR,10aS)-1,4a-dimethyl-2-oxo-4,9,10,10a-tetrahydro-3H-phenanthrene-1-carboxylate is CCOC(=O)[C@@]1(C)C(=O)CC[C@@]2(C)c3ccccc3CC[C@H]12.
What is the InChIKey of ethyl (1R,4aR,10aS)-1,4a-dimethyl-2-oxo-4,9,10,10a-tetrahydro-3H-phenanthrene-1-carboxylate?
The InChIKey is ALCPEEXFSQPBAO-ZYSHUDEJSA-N. The full InChI is InChI=1S/C19H24O3/c1-4-22-17(21)19(3)15-10-9-13-7-5-6-8-14(13)18(15,2)12-11-16(19)20/h5-8,15H,4,9-12H2,1-3H3/t15-,18-,19+/m0/s1.
What are the key properties of ethyl (1R,4aR,10aS)-1,4a-dimethyl-2-oxo-4,9,10,10a-tetrahydro-3H-phenanthrene-1-carboxylate?
ethyl (1R,4aR,10aS)-1,4a-dimethyl-2-oxo-4,9,10,10a-tetrahydro-3H-phenanthrene-1-carboxylate has a molecular weight of 300.40 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,4aR,10aS)-1,4a-dimethyl-2-oxo-4,9,10,10a-tetrahydro-3H-phenanthrene-1-carboxylate is sourced from PubChem (CID 15361598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).