bis(1-phenylethyl) 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate

C24H26O5 — CID 87273977

IUPACbis(1-phenylethyl) 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
SMILESCC(OC(=O)C1CC2OC2CC1C(=O)OC(C)c1ccccc1)c1ccccc1
InChIInChI=1S/C24H26O5/c1-15(17-9-5-3-6-10-17)27-23(25)19-13-21-22(29-21)14-20(19)24(26)28-16(2)18-11-7-4-8-12-18/h3-12,15-16,19-22H,13-14H2,1-2H3
InChIKeyCFMROPDKPKNGMJ-UHFFFAOYSA-N
MW394.47 g/mol
LogP4.39
Rot. Bonds6

About bis(1-phenylethyl) 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate

bis(1-phenylethyl) 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate (PubChem CID 87273977) has the molecular formula C24H26O5 and a molecular weight of 394.47 g/mol. Its IUPAC name is bis(1-phenylethyl) 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate.

Molecular Properties

Compound Namebis(1-phenylethyl) 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
PubChem CID87273977
Molecular FormulaC24H26O5
Molecular Weight394.47 g/mol
Exact Mass394.18
IUPAC Namebis(1-phenylethyl) 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
SMILESCC(OC(=O)C1CC2OC2CC1C(=O)OC(C)c1ccccc1)c1ccccc1
InChIInChI=1S/C24H26O5/c1-15(17-9-5-3-6-10-17)27-23(25)19-13-21-22(29-21)14-20(19)24(26)28-16(2)18-11-7-4-8-12-18/h3-12,15-16,19-22H,13-14H2,1-2H3
InChIKeyCFMROPDKPKNGMJ-UHFFFAOYSA-N
XLogP4.39
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(1R)-1-phenylethyl] (2R)-1-[(1R)-1-phenylethyl]aziridine-2-carboxylate
CID 134939139
[(1S)-1-phenylethyl] 4-aminocyclohexane-1-carboxylate
CID 155402407
1-phenylethyl (2S)-4-hydroxypyrrolidine-2-carboxylate
CID 61279063
[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517
[7-oxabicyclo[4.1.0]heptane-3-carbonyloxy(phenyl)methyl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 20727422
[(1R)-1-phenylethyl] (4S)-4-hydroxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 174007538
2,4-diphenyl-3-(1-phenylethoxycarbonyl)cyclobutane-1-carboxylic acid
CID 123842840
1-phenylethyl (2S)-2-aminopropanoate
CID 61279668
1-phenylethyl benzoate
CID 174857426
[(1R)-1-phenylethyl] 2,2-diphenylacetate
CID 11001611
[(1R)-1-phenylethyl] (4R,5S)-3-oxo-4,5-diphenylpyrazolidine-1-carboxylate
CID 54556262
dimethyl (2R,4S)-1-(1-phenylethyl)azetidine-2,4-dicarboxylate
CID 54060167

Frequently Asked Questions

What is the IUPAC name of bis(1-phenylethyl) 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate?
The IUPAC name of bis(1-phenylethyl) 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate (CID 87273977) is bis(1-phenylethyl) 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate.
What is the SMILES notation for bis(1-phenylethyl) 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate?
The canonical SMILES for bis(1-phenylethyl) 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate is CC(OC(=O)C1CC2OC2CC1C(=O)OC(C)c1ccccc1)c1ccccc1.
What is the InChIKey of bis(1-phenylethyl) 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate?
The InChIKey is CFMROPDKPKNGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26O5/c1-15(17-9-5-3-6-10-17)27-23(25)19-13-21-22(29-21)14-20(19)24(26)28-16(2)18-11-7-4-8-12-18/h3-12,15-16,19-22H,13-14H2,1-2H3.
What are the key properties of bis(1-phenylethyl) 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate?
bis(1-phenylethyl) 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate has a molecular weight of 394.47 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-phenylethyl) 7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate is sourced from PubChem (CID 87273977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).