ethyl (1S,2S,10aS)-3-oxo-1-phenyl-2,9,10,10a-tetrahydro-1H-phenanthrene-2-carboxylate

C23H22O3 — CID 849578

IUPACethyl (1S,2S,10aS)-3-oxo-1-phenyl-2,9,10,10a-tetrahydro-1H-phenanthrene-2-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)C=C2c3ccccc3CC[C@H]2[C@@H]1c1ccccc1
InChIInChI=1S/C23H22O3/c1-2-26-23(25)22-20(24)14-19-17-11-7-6-8-15(17)12-13-18(19)21(22)16-9-4-3-5-10-16/h3-11,14,18,21-22H,2,12-13H2,1H3/t18-,21+,22-/m1/s1
InChIKeyMBEZJVHYCSPIDX-BVYCBKJFSA-N
MW346.43 g/mol
LogP4.18
Rot. Bonds3

About ethyl (1S,2S,10aS)-3-oxo-1-phenyl-2,9,10,10a-tetrahydro-1H-phenanthrene-2-carboxylate

ethyl (1S,2S,10aS)-3-oxo-1-phenyl-2,9,10,10a-tetrahydro-1H-phenanthrene-2-carboxylate (PubChem CID 849578) has the molecular formula C23H22O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is ethyl (1S,2S,10aS)-3-oxo-1-phenyl-2,9,10,10a-tetrahydro-1H-phenanthrene-2-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,10aS)-3-oxo-1-phenyl-2,9,10,10a-tetrahydro-1H-phenanthrene-2-carboxylate
PubChem CID849578
Molecular FormulaC23H22O3
Molecular Weight346.43 g/mol
Exact Mass346.16
IUPAC Nameethyl (1S,2S,10aS)-3-oxo-1-phenyl-2,9,10,10a-tetrahydro-1H-phenanthrene-2-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)C=C2c3ccccc3CC[C@H]2[C@@H]1c1ccccc1
InChIInChI=1S/C23H22O3/c1-2-26-23(25)22-20(24)14-19-17-11-7-6-8-15(17)12-13-18(19)21(22)16-9-4-3-5-10-16/h3-11,14,18,21-22H,2,12-13H2,1H3/t18-,21+,22-/m1/s1
InChIKeyMBEZJVHYCSPIDX-BVYCBKJFSA-N
XLogP4.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (1S,2S,10aS)-3-oxo-1-phenyl-2,9,10,10a-tetrahydro-1H-phenanthrene-2-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,10aS)-3-oxo-1-phenyl-2,9,10,10a-tetrahydro-1H-phenanthrene-2-carboxylate?
The IUPAC name of ethyl (1S,2S,10aS)-3-oxo-1-phenyl-2,9,10,10a-tetrahydro-1H-phenanthrene-2-carboxylate (CID 849578) is ethyl (1S,2S,10aS)-3-oxo-1-phenyl-2,9,10,10a-tetrahydro-1H-phenanthrene-2-carboxylate.
What is the SMILES notation for ethyl (1S,2S,10aS)-3-oxo-1-phenyl-2,9,10,10a-tetrahydro-1H-phenanthrene-2-carboxylate?
The canonical SMILES for ethyl (1S,2S,10aS)-3-oxo-1-phenyl-2,9,10,10a-tetrahydro-1H-phenanthrene-2-carboxylate is CCOC(=O)[C@@H]1C(=O)C=C2c3ccccc3CC[C@H]2[C@@H]1c1ccccc1.
What is the InChIKey of ethyl (1S,2S,10aS)-3-oxo-1-phenyl-2,9,10,10a-tetrahydro-1H-phenanthrene-2-carboxylate?
The InChIKey is MBEZJVHYCSPIDX-BVYCBKJFSA-N. The full InChI is InChI=1S/C23H22O3/c1-2-26-23(25)22-20(24)14-19-17-11-7-6-8-15(17)12-13-18(19)21(22)16-9-4-3-5-10-16/h3-11,14,18,21-22H,2,12-13H2,1H3/t18-,21+,22-/m1/s1.
What are the key properties of ethyl (1S,2S,10aS)-3-oxo-1-phenyl-2,9,10,10a-tetrahydro-1H-phenanthrene-2-carboxylate?
ethyl (1S,2S,10aS)-3-oxo-1-phenyl-2,9,10,10a-tetrahydro-1H-phenanthrene-2-carboxylate has a molecular weight of 346.43 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,10aS)-3-oxo-1-phenyl-2,9,10,10a-tetrahydro-1H-phenanthrene-2-carboxylate is sourced from PubChem (CID 849578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).