ethyl (2R)-2-[[3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl]methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate

C25H26O8 — CID 170989065

IUPACethyl (2R)-2-[[3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl]methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate
SMILESCCOC(=O)[C@]1(Cc2ccc(O)c(CC3OC3(C)C)c2)OC(=O)C(O)=C1c1ccc(O)cc1
InChIInChI=1S/C25H26O8/c1-4-31-23(30)25(20(21(28)22(29)33-25)15-6-8-17(26)9-7-15)13-14-5-10-18(27)16(11-14)12-19-24(2,3)32-19/h5-11,19,26-28H,4,12-13H2,1-3H3/t19?,25-/m1/s1
InChIKeyNVFIVNQFXQRURN-OPEAARRCSA-N
MW454.48 g/mol
LogP3.19
Rot. Bonds7

About ethyl (2R)-2-[[3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl]methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate

ethyl (2R)-2-[[3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl]methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate (PubChem CID 170989065) has the molecular formula C25H26O8 and a molecular weight of 454.48 g/mol. Its IUPAC name is ethyl (2R)-2-[[3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl]methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R)-2-[[3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl]methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate
PubChem CID170989065
Molecular FormulaC25H26O8
Molecular Weight454.48 g/mol
Exact Mass454.16
IUPAC Nameethyl (2R)-2-[[3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl]methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate
SMILESCCOC(=O)[C@]1(Cc2ccc(O)c(CC3OC3(C)C)c2)OC(=O)C(O)=C1c1ccc(O)cc1
InChIInChI=1S/C25H26O8/c1-4-31-23(30)25(20(21(28)22(29)33-25)15-6-8-17(26)9-7-15)13-14-5-10-18(27)16(11-14)12-19-24(2,3)32-19/h5-11,19,26-28H,4,12-13H2,1-3H3/t19?,25-/m1/s1
InChIKeyNVFIVNQFXQRURN-OPEAARRCSA-N
XLogP3.19
TPSA125.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl (2R)-2-[[3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl]methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-benzyl-4-hydroxy-5-oxo-3-phenylfuran-2-carboxylate
CID 122373393
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-2-[[4-hydroxy-3-(3-methoxy-3-methylbutyl)phenyl]methyl]-5-oxo-3-phenylfuran-2-carboxylate
CID 156581628
methyl (2S)-3-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-methoxy-5-oxofuran-2-carboxylate
CID 38348479
methyl (2R)-4-hydroxy-2-[[4-hydroxy-3-[(2S)-2-hydroxy-3-[(5R)-5-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-(4-hydroxyphenyl)-5-methoxycarbonyl-2-oxofuran-3-yl]oxy-3-methylbutyl]phenyl]methyl]-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate
CID 156582841
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 4-hydroxy-3-(4-methoxyphenyl)-2-(2-methylpentyl)-5-oxofuran-2-carboxylate
CID 171346378
methyl (2S)-2-benzyl-4-hydroxy-5-oxo-3-phenylfuran-2-carboxylate
CID 146684259
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-hydroxy-4-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate
CID 156581127
(5R)-3,5-dihydroxy-4-(4-hydroxyphenyl)-5-[(4-hydroxyphenyl)methyl]furan-2-one
CID 122204306
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

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl]methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate?
The IUPAC name of ethyl (2R)-2-[[3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl]methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate (CID 170989065) is ethyl (2R)-2-[[3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl]methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate.
What is the SMILES notation for ethyl (2R)-2-[[3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl]methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate?
The canonical SMILES for ethyl (2R)-2-[[3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl]methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate is CCOC(=O)[C@]1(Cc2ccc(O)c(CC3OC3(C)C)c2)OC(=O)C(O)=C1c1ccc(O)cc1.
What is the InChIKey of ethyl (2R)-2-[[3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl]methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate?
The InChIKey is NVFIVNQFXQRURN-OPEAARRCSA-N. The full InChI is InChI=1S/C25H26O8/c1-4-31-23(30)25(20(21(28)22(29)33-25)15-6-8-17(26)9-7-15)13-14-5-10-18(27)16(11-14)12-19-24(2,3)32-19/h5-11,19,26-28H,4,12-13H2,1-3H3/t19?,25-/m1/s1.
What are the key properties of ethyl (2R)-2-[[3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl]methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate?
ethyl (2R)-2-[[3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl]methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate has a molecular weight of 454.48 g/mol, XLogP of 3.19, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[[3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl]methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate is sourced from PubChem (CID 170989065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).