methyl (2R)-4-hydroxy-2-[[4-hydroxy-3-(3-methoxy-3-methylbutyl)phenyl]methyl]-5-oxo-3-phenylfuran-2-carboxylate

C25H28O7 — CID 156581628

IUPACmethyl (2R)-4-hydroxy-2-[[4-hydroxy-3-(3-methoxy-3-methylbutyl)phenyl]methyl]-5-oxo-3-phenylfuran-2-carboxylate
SMILESCOC(=O)[C@]1(Cc2ccc(O)c(CCC(C)(C)OC)c2)OC(=O)C(O)=C1c1ccccc1
InChIInChI=1S/C25H28O7/c1-24(2,31-4)13-12-18-14-16(10-11-19(18)26)15-25(23(29)30-3)20(21(27)22(28)32-25)17-8-6-5-7-9-17/h5-11,14,26-27H,12-13,15H2,1-4H3/t25-/m1/s1
InChIKeyAVQBOUXEXZCVGX-RUZDIDTESA-N
MW440.49 g/mol
LogP3.73
Rot. Bonds8

About methyl (2R)-4-hydroxy-2-[[4-hydroxy-3-(3-methoxy-3-methylbutyl)phenyl]methyl]-5-oxo-3-phenylfuran-2-carboxylate

methyl (2R)-4-hydroxy-2-[[4-hydroxy-3-(3-methoxy-3-methylbutyl)phenyl]methyl]-5-oxo-3-phenylfuran-2-carboxylate (PubChem CID 156581628) has the molecular formula C25H28O7 and a molecular weight of 440.49 g/mol. Its IUPAC name is methyl (2R)-4-hydroxy-2-[[4-hydroxy-3-(3-methoxy-3-methylbutyl)phenyl]methyl]-5-oxo-3-phenylfuran-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-4-hydroxy-2-[[4-hydroxy-3-(3-methoxy-3-methylbutyl)phenyl]methyl]-5-oxo-3-phenylfuran-2-carboxylate
PubChem CID156581628
Molecular FormulaC25H28O7
Molecular Weight440.49 g/mol
Exact Mass440.18
IUPAC Namemethyl (2R)-4-hydroxy-2-[[4-hydroxy-3-(3-methoxy-3-methylbutyl)phenyl]methyl]-5-oxo-3-phenylfuran-2-carboxylate
SMILESCOC(=O)[C@]1(Cc2ccc(O)c(CCC(C)(C)OC)c2)OC(=O)C(O)=C1c1ccccc1
InChIInChI=1S/C25H28O7/c1-24(2,31-4)13-12-18-14-16(10-11-19(18)26)15-25(23(29)30-3)20(21(27)22(28)32-25)17-8-6-5-7-9-17/h5-11,14,26-27H,12-13,15H2,1-4H3/t25-/m1/s1
InChIKeyAVQBOUXEXZCVGX-RUZDIDTESA-N
XLogP3.73
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl (2R)-4-hydroxy-2-[[4-hydroxy-3-(3-methoxy-3-methylbutyl)phenyl]methyl]-5-oxo-3-phenylfuran-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-2-benzyl-4-hydroxy-5-oxo-3-phenylfuran-2-carboxylate
CID 146684259
methyl (2R)-2-[[3-[(1R)-1,2-dihydroxy-2-methylpropyl]-4-hydroxyphenyl]methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate
CID 163056540
methyl (2R)-4-hydroxy-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-[[4-(3-methylbut-2-enoxy)-3-(3-methylbut-2-enyl)phenyl]methyl]-5-oxofuran-2-carboxylate
CID 122362384
methyl (2S)-4-hydroxy-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-5-oxo-3-(4-sulfooxyphenyl)furan-2-carboxylate
CID 163150116
ethyl 2-benzyl-4-hydroxy-5-oxo-3-phenylfuran-2-carboxylate
CID 122373393
ethyl (2R)-2-[[3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl]methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate
CID 170989065
methyl (2R)-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-5-oxo-4-sulfooxyfuran-2-carboxylate
CID 24861908
methyl 2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-5-oxo-4-sulfooxyfuran-2-carboxylate
CID 56657570
methyl (2S)-3-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-methoxy-5-oxofuran-2-carboxylate
CID 38355866
methyl 2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-5-oxofuran-2-carboxylate
CID 139635703
methyl (2S)-3-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-methoxy-5-oxofuran-2-carboxylate
CID 38348479
methyl 4-hydroxy-3-[4-methoxy-2-(methoxymethoxy)phenyl]-2-[[4-methoxy-2-(methoxymethoxy)phenyl]methyl]-5-oxofuran-2-carboxylate
CID 102063488

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4-hydroxy-2-[[4-hydroxy-3-(3-methoxy-3-methylbutyl)phenyl]methyl]-5-oxo-3-phenylfuran-2-carboxylate?
The IUPAC name of methyl (2R)-4-hydroxy-2-[[4-hydroxy-3-(3-methoxy-3-methylbutyl)phenyl]methyl]-5-oxo-3-phenylfuran-2-carboxylate (CID 156581628) is methyl (2R)-4-hydroxy-2-[[4-hydroxy-3-(3-methoxy-3-methylbutyl)phenyl]methyl]-5-oxo-3-phenylfuran-2-carboxylate.
What is the SMILES notation for methyl (2R)-4-hydroxy-2-[[4-hydroxy-3-(3-methoxy-3-methylbutyl)phenyl]methyl]-5-oxo-3-phenylfuran-2-carboxylate?
The canonical SMILES for methyl (2R)-4-hydroxy-2-[[4-hydroxy-3-(3-methoxy-3-methylbutyl)phenyl]methyl]-5-oxo-3-phenylfuran-2-carboxylate is COC(=O)[C@]1(Cc2ccc(O)c(CCC(C)(C)OC)c2)OC(=O)C(O)=C1c1ccccc1.
What is the InChIKey of methyl (2R)-4-hydroxy-2-[[4-hydroxy-3-(3-methoxy-3-methylbutyl)phenyl]methyl]-5-oxo-3-phenylfuran-2-carboxylate?
The InChIKey is AVQBOUXEXZCVGX-RUZDIDTESA-N. The full InChI is InChI=1S/C25H28O7/c1-24(2,31-4)13-12-18-14-16(10-11-19(18)26)15-25(23(29)30-3)20(21(27)22(28)32-25)17-8-6-5-7-9-17/h5-11,14,26-27H,12-13,15H2,1-4H3/t25-/m1/s1.
What are the key properties of methyl (2R)-4-hydroxy-2-[[4-hydroxy-3-(3-methoxy-3-methylbutyl)phenyl]methyl]-5-oxo-3-phenylfuran-2-carboxylate?
methyl (2R)-4-hydroxy-2-[[4-hydroxy-3-(3-methoxy-3-methylbutyl)phenyl]methyl]-5-oxo-3-phenylfuran-2-carboxylate has a molecular weight of 440.49 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-4-hydroxy-2-[[4-hydroxy-3-(3-methoxy-3-methylbutyl)phenyl]methyl]-5-oxo-3-phenylfuran-2-carboxylate is sourced from PubChem (CID 156581628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).