ethyl (3aS,6aR)-3a-hydroxy-6-oxo-3-phenyl-1,4,5,6a-tetrahydropentalene-2-carboxylate

C17H18O4 — CID 11392027

IUPACethyl (3aS,6aR)-3a-hydroxy-6-oxo-3-phenyl-1,4,5,6a-tetrahydropentalene-2-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)[C@]2(O)CCC(=O)[C@@H]2C1
InChIInChI=1S/C17H18O4/c1-2-21-16(19)12-10-13-14(18)8-9-17(13,20)15(12)11-6-4-3-5-7-11/h3-7,13,20H,2,8-10H2,1H3/t13-,17-/m0/s1
InChIKeyFCKPTXLWDXEWTK-GUYCJALGSA-N
MW286.33 g/mol
LogP2.12
Rot. Bonds3

About ethyl (3aS,6aR)-3a-hydroxy-6-oxo-3-phenyl-1,4,5,6a-tetrahydropentalene-2-carboxylate

ethyl (3aS,6aR)-3a-hydroxy-6-oxo-3-phenyl-1,4,5,6a-tetrahydropentalene-2-carboxylate (PubChem CID 11392027) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is ethyl (3aS,6aR)-3a-hydroxy-6-oxo-3-phenyl-1,4,5,6a-tetrahydropentalene-2-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,6aR)-3a-hydroxy-6-oxo-3-phenyl-1,4,5,6a-tetrahydropentalene-2-carboxylate
PubChem CID11392027
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Nameethyl (3aS,6aR)-3a-hydroxy-6-oxo-3-phenyl-1,4,5,6a-tetrahydropentalene-2-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)[C@]2(O)CCC(=O)[C@@H]2C1
InChIInChI=1S/C17H18O4/c1-2-21-16(19)12-10-13-14(18)8-9-17(13,20)15(12)11-6-4-3-5-7-11/h3-7,13,20H,2,8-10H2,1H3/t13-,17-/m0/s1
InChIKeyFCKPTXLWDXEWTK-GUYCJALGSA-N
XLogP2.12
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-(2-oxocyclohexyl)-2,3-diphenylcycloprop-2-ene-1-carboxylate
CID 91741060
ethyl 2-phenylcyclohexene-1-carboxylate
CID 15667923
ethyl (3S)-2-oxo-6-phenyl-3-[(E)-prop-1-enyl]-3,4-dihydro-1H-pyridine-5-carboxylate
CID 102058965
ethyl (3R)-2-oxo-6-phenyl-3-[(E)-prop-1-enyl]-3,4-dihydro-1H-pyridine-5-carboxylate
CID 102058964
ethyl 4-methyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyridine-5-carboxylate
CID 15011883
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430
ethyl 6-methyl-2-oxo-4-phenyl-1H-pyrimidine-5-carboxylate
CID 2763693
ethyl 2-benzyl-5-phenyl-1,2,3,6-tetrahydropyridine-4-carboxylate
CID 91031604
ethyl 4-ethyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 166450039
ethyl 2,2-dimethyl-4-oxo-6-phenyl-3H-pyran-5-carboxylate
CID 12525627
ethyl 1-oxo-3-phenyl-2,4a,5,9b-tetrahydroindeno[1,2-c]pyridine-4-carboxylate
CID 4251598
ethyl 3-oxo-6-phenylbicyclo[4.1.0]heptane-2-carboxylate
CID 178172467

Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,6aR)-3a-hydroxy-6-oxo-3-phenyl-1,4,5,6a-tetrahydropentalene-2-carboxylate?
The IUPAC name of ethyl (3aS,6aR)-3a-hydroxy-6-oxo-3-phenyl-1,4,5,6a-tetrahydropentalene-2-carboxylate (CID 11392027) is ethyl (3aS,6aR)-3a-hydroxy-6-oxo-3-phenyl-1,4,5,6a-tetrahydropentalene-2-carboxylate.
What is the SMILES notation for ethyl (3aS,6aR)-3a-hydroxy-6-oxo-3-phenyl-1,4,5,6a-tetrahydropentalene-2-carboxylate?
The canonical SMILES for ethyl (3aS,6aR)-3a-hydroxy-6-oxo-3-phenyl-1,4,5,6a-tetrahydropentalene-2-carboxylate is CCOC(=O)C1=C(c2ccccc2)[C@]2(O)CCC(=O)[C@@H]2C1.
What is the InChIKey of ethyl (3aS,6aR)-3a-hydroxy-6-oxo-3-phenyl-1,4,5,6a-tetrahydropentalene-2-carboxylate?
The InChIKey is FCKPTXLWDXEWTK-GUYCJALGSA-N. The full InChI is InChI=1S/C17H18O4/c1-2-21-16(19)12-10-13-14(18)8-9-17(13,20)15(12)11-6-4-3-5-7-11/h3-7,13,20H,2,8-10H2,1H3/t13-,17-/m0/s1.
What are the key properties of ethyl (3aS,6aR)-3a-hydroxy-6-oxo-3-phenyl-1,4,5,6a-tetrahydropentalene-2-carboxylate?
ethyl (3aS,6aR)-3a-hydroxy-6-oxo-3-phenyl-1,4,5,6a-tetrahydropentalene-2-carboxylate has a molecular weight of 286.33 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,6aR)-3a-hydroxy-6-oxo-3-phenyl-1,4,5,6a-tetrahydropentalene-2-carboxylate is sourced from PubChem (CID 11392027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).