methyl (1R,4S)-3,5,6-triphenyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate

C26H20O3 — CID 11610608

IUPACmethyl (1R,4S)-3,5,6-triphenyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccccc2)[C@H]2O[C@@H]1C(c1ccccc1)=C2c1ccccc1
InChIInChI=1S/C26H20O3/c1-28-26(27)23-22(19-15-9-4-10-16-19)24-20(17-11-5-2-6-12-17)21(25(23)29-24)18-13-7-3-8-14-18/h2-16,24-25H,1H3/t24-,25+/m0/s1
InChIKeyDQFDRBFVIQWNDY-LOSJGSFVSA-N
MW380.44 g/mol
LogP5.01
Rot. Bonds4

About methyl (1R,4S)-3,5,6-triphenyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate

methyl (1R,4S)-3,5,6-triphenyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate (PubChem CID 11610608) has the molecular formula C26H20O3 and a molecular weight of 380.44 g/mol. Its IUPAC name is methyl (1R,4S)-3,5,6-triphenyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4S)-3,5,6-triphenyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
PubChem CID11610608
Molecular FormulaC26H20O3
Molecular Weight380.44 g/mol
Exact Mass380.14
IUPAC Namemethyl (1R,4S)-3,5,6-triphenyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
SMILESCOC(=O)C1=C(c2ccccc2)[C@H]2O[C@@H]1C(c1ccccc1)=C2c1ccccc1
InChIInChI=1S/C26H20O3/c1-28-26(27)23-22(19-15-9-4-10-16-19)24-20(17-11-5-2-6-12-17)21(25(23)29-24)18-13-7-3-8-14-18/h2-16,24-25H,1H3/t24-,25+/m0/s1
InChIKeyDQFDRBFVIQWNDY-LOSJGSFVSA-N
XLogP5.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.44
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze methyl (1R,4S)-3,5,6-triphenyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate with MolForge

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Related Compounds

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methyl 5-amino-2-phenylcyclopenta-1,3-diene-1-carboxylate
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dimethyl 4-methyl-2-phenyl-4H-1,3-thiazine-5,6-dicarboxylate
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CID 157228504
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methyl benzoate;hydrate
CID 141218240
methyl 5-phenylfuran-3-carboxylate
CID 10130413
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CID 101203349

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4S)-3,5,6-triphenyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
The IUPAC name of methyl (1R,4S)-3,5,6-triphenyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate (CID 11610608) is methyl (1R,4S)-3,5,6-triphenyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate.
What is the SMILES notation for methyl (1R,4S)-3,5,6-triphenyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
The canonical SMILES for methyl (1R,4S)-3,5,6-triphenyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate is COC(=O)C1=C(c2ccccc2)[C@H]2O[C@@H]1C(c1ccccc1)=C2c1ccccc1.
What is the InChIKey of methyl (1R,4S)-3,5,6-triphenyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
The InChIKey is DQFDRBFVIQWNDY-LOSJGSFVSA-N. The full InChI is InChI=1S/C26H20O3/c1-28-26(27)23-22(19-15-9-4-10-16-19)24-20(17-11-5-2-6-12-17)21(25(23)29-24)18-13-7-3-8-14-18/h2-16,24-25H,1H3/t24-,25+/m0/s1.
What are the key properties of methyl (1R,4S)-3,5,6-triphenyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
methyl (1R,4S)-3,5,6-triphenyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate has a molecular weight of 380.44 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4S)-3,5,6-triphenyl-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate is sourced from PubChem (CID 11610608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).