diethyl (7S)-5-methoxy-7-phenylcyclohepta-1,3,5-triene-1,3-dicarboxylate

C20H22O5 — CID 135055362

IUPACdiethyl (7S)-5-methoxy-7-phenylcyclohepta-1,3,5-triene-1,3-dicarboxylate
SMILESCCOC(=O)C1=CC(OC)=C[C@@H](c2ccccc2)C(C(=O)OCC)=C1
InChIInChI=1S/C20H22O5/c1-4-24-19(21)15-11-16(23-3)13-17(14-9-7-6-8-10-14)18(12-15)20(22)25-5-2/h6-13,17H,4-5H2,1-3H3/t17-/m0/s1
InChIKeyDDPUIWSCCLTGPC-KRWDZBQOSA-N
MW342.39 g/mol
LogP3.29
Rot. Bonds6

About diethyl (7S)-5-methoxy-7-phenylcyclohepta-1,3,5-triene-1,3-dicarboxylate

diethyl (7S)-5-methoxy-7-phenylcyclohepta-1,3,5-triene-1,3-dicarboxylate (PubChem CID 135055362) has the molecular formula C20H22O5 and a molecular weight of 342.39 g/mol. Its IUPAC name is diethyl (7S)-5-methoxy-7-phenylcyclohepta-1,3,5-triene-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (7S)-5-methoxy-7-phenylcyclohepta-1,3,5-triene-1,3-dicarboxylate
PubChem CID135055362
Molecular FormulaC20H22O5
Molecular Weight342.39 g/mol
Exact Mass342.15
IUPAC Namediethyl (7S)-5-methoxy-7-phenylcyclohepta-1,3,5-triene-1,3-dicarboxylate
SMILESCCOC(=O)C1=CC(OC)=C[C@@H](c2ccccc2)C(C(=O)OCC)=C1
InChIInChI=1S/C20H22O5/c1-4-24-19(21)15-11-16(23-3)13-17(14-9-7-6-8-10-14)18(12-15)20(22)25-5-2/h6-13,17H,4-5H2,1-3H3/t17-/m0/s1
InChIKeyDDPUIWSCCLTGPC-KRWDZBQOSA-N
XLogP3.29
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (3E)-3-ethylidene-4-oxo-5-phenylcyclopentene-1-carboxylate
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diethyl 1-(2-hydroxyethyl)-4-phenyl-4H-pyridine-3,5-dicarboxylate
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diethyl 4-(4-bromophenyl)-1-(2-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate
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ethyl 1-cyclohexyl-4-phenyl-4H-pyridine-3-carboxylate
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CID 158970570
CID 158970570
ethyl (4R,5R)-3-oxo-2,4,5-triphenylcyclopentene-1-carboxylate
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diethyl (2S,5R)-1,2,5-triphenyl-2,5-dihydropyrrole-3,4-dicarboxylate
CID 92534220
ethyl 5-isocyano-1-phenyl-1H-indene-2-carboxylate
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Frequently Asked Questions

What is the IUPAC name of diethyl (7S)-5-methoxy-7-phenylcyclohepta-1,3,5-triene-1,3-dicarboxylate?
The IUPAC name of diethyl (7S)-5-methoxy-7-phenylcyclohepta-1,3,5-triene-1,3-dicarboxylate (CID 135055362) is diethyl (7S)-5-methoxy-7-phenylcyclohepta-1,3,5-triene-1,3-dicarboxylate.
What is the SMILES notation for diethyl (7S)-5-methoxy-7-phenylcyclohepta-1,3,5-triene-1,3-dicarboxylate?
The canonical SMILES for diethyl (7S)-5-methoxy-7-phenylcyclohepta-1,3,5-triene-1,3-dicarboxylate is CCOC(=O)C1=CC(OC)=C[C@@H](c2ccccc2)C(C(=O)OCC)=C1.
What is the InChIKey of diethyl (7S)-5-methoxy-7-phenylcyclohepta-1,3,5-triene-1,3-dicarboxylate?
The InChIKey is DDPUIWSCCLTGPC-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H22O5/c1-4-24-19(21)15-11-16(23-3)13-17(14-9-7-6-8-10-14)18(12-15)20(22)25-5-2/h6-13,17H,4-5H2,1-3H3/t17-/m0/s1.
What are the key properties of diethyl (7S)-5-methoxy-7-phenylcyclohepta-1,3,5-triene-1,3-dicarboxylate?
diethyl (7S)-5-methoxy-7-phenylcyclohepta-1,3,5-triene-1,3-dicarboxylate has a molecular weight of 342.39 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (7S)-5-methoxy-7-phenylcyclohepta-1,3,5-triene-1,3-dicarboxylate is sourced from PubChem (CID 135055362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).