methyl 3-[4-[cyclopropyl(phenyl)methyl]-3-hydroxy-5-oxo-2H-furan-2-yl]-5-phenylpentanoate

C26H28O5 — CID 54687944

IUPACmethyl 3-[4-[cyclopropyl(phenyl)methyl]-3-hydroxy-5-oxo-2H-furan-2-yl]-5-phenylpentanoate
SMILESCOC(=O)CC(CCc1ccccc1)C1OC(=O)C(C(c2ccccc2)C2CC2)=C1O
InChIInChI=1S/C26H28O5/c1-30-21(27)16-20(13-12-17-8-4-2-5-9-17)25-24(28)23(26(29)31-25)22(19-14-15-19)18-10-6-3-7-11-18/h2-11,19-20,22,25,28H,12-16H2,1H3
InChIKeyGMVGWTPZMYHGOW-UHFFFAOYSA-N
MW420.51 g/mol
LogP4.73
Rot. Bonds9

About methyl 3-[4-[cyclopropyl(phenyl)methyl]-3-hydroxy-5-oxo-2H-furan-2-yl]-5-phenylpentanoate

methyl 3-[4-[cyclopropyl(phenyl)methyl]-3-hydroxy-5-oxo-2H-furan-2-yl]-5-phenylpentanoate (PubChem CID 54687944) has the molecular formula C26H28O5 and a molecular weight of 420.51 g/mol. Its IUPAC name is methyl 3-[4-[cyclopropyl(phenyl)methyl]-3-hydroxy-5-oxo-2H-furan-2-yl]-5-phenylpentanoate.

Molecular Properties

Compound Namemethyl 3-[4-[cyclopropyl(phenyl)methyl]-3-hydroxy-5-oxo-2H-furan-2-yl]-5-phenylpentanoate
PubChem CID54687944
Molecular FormulaC26H28O5
Molecular Weight420.51 g/mol
Exact Mass420.19
IUPAC Namemethyl 3-[4-[cyclopropyl(phenyl)methyl]-3-hydroxy-5-oxo-2H-furan-2-yl]-5-phenylpentanoate
SMILESCOC(=O)CC(CCc1ccccc1)C1OC(=O)C(C(c2ccccc2)C2CC2)=C1O
InChIInChI=1S/C26H28O5/c1-30-21(27)16-20(13-12-17-8-4-2-5-9-17)25-24(28)23(26(29)31-25)22(19-14-15-19)18-10-6-3-7-11-18/h2-11,19-20,22,25,28H,12-16H2,1H3
InChIKeyGMVGWTPZMYHGOW-UHFFFAOYSA-N
XLogP4.73
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[cyclopropyl(phenyl)methyl]-3-hydroxy-5-oxo-2H-furan-2-yl]-5-phenylpentanoate?
The IUPAC name of methyl 3-[4-[cyclopropyl(phenyl)methyl]-3-hydroxy-5-oxo-2H-furan-2-yl]-5-phenylpentanoate (CID 54687944) is methyl 3-[4-[cyclopropyl(phenyl)methyl]-3-hydroxy-5-oxo-2H-furan-2-yl]-5-phenylpentanoate.
What is the SMILES notation for methyl 3-[4-[cyclopropyl(phenyl)methyl]-3-hydroxy-5-oxo-2H-furan-2-yl]-5-phenylpentanoate?
The canonical SMILES for methyl 3-[4-[cyclopropyl(phenyl)methyl]-3-hydroxy-5-oxo-2H-furan-2-yl]-5-phenylpentanoate is COC(=O)CC(CCc1ccccc1)C1OC(=O)C(C(c2ccccc2)C2CC2)=C1O.
What is the InChIKey of methyl 3-[4-[cyclopropyl(phenyl)methyl]-3-hydroxy-5-oxo-2H-furan-2-yl]-5-phenylpentanoate?
The InChIKey is GMVGWTPZMYHGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O5/c1-30-21(27)16-20(13-12-17-8-4-2-5-9-17)25-24(28)23(26(29)31-25)22(19-14-15-19)18-10-6-3-7-11-18/h2-11,19-20,22,25,28H,12-16H2,1H3.
What are the key properties of methyl 3-[4-[cyclopropyl(phenyl)methyl]-3-hydroxy-5-oxo-2H-furan-2-yl]-5-phenylpentanoate?
methyl 3-[4-[cyclopropyl(phenyl)methyl]-3-hydroxy-5-oxo-2H-furan-2-yl]-5-phenylpentanoate has a molecular weight of 420.51 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[cyclopropyl(phenyl)methyl]-3-hydroxy-5-oxo-2H-furan-2-yl]-5-phenylpentanoate is sourced from PubChem (CID 54687944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).