methyl (2R)-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-4-methoxy-5-oxofuran-2-carboxylate

C25H26O7 — CID 93233229

IUPACmethyl (2R)-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-4-methoxy-5-oxofuran-2-carboxylate
SMILESCOC(=O)[C@]1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(OC)=C1c1ccc(O)cc1
InChIInChI=1S/C25H26O7/c1-15(2)5-7-18-13-16(6-12-20(18)27)14-25(24(29)31-4)21(22(30-3)23(28)32-25)17-8-10-19(26)11-9-17/h5-6,8-13,26-27H,7,14H2,1-4H3/t25-/m1/s1
InChIKeyFCSKUNOKIVAIKK-RUZDIDTESA-N
MW438.48 g/mol
LogP3.68
Rot. Bonds7

About methyl (2R)-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-4-methoxy-5-oxofuran-2-carboxylate

methyl (2R)-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-4-methoxy-5-oxofuran-2-carboxylate (PubChem CID 93233229) has the molecular formula C25H26O7 and a molecular weight of 438.48 g/mol. Its IUPAC name is methyl (2R)-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-4-methoxy-5-oxofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-4-methoxy-5-oxofuran-2-carboxylate
PubChem CID93233229
Molecular FormulaC25H26O7
Molecular Weight438.48 g/mol
Exact Mass438.17
IUPAC Namemethyl (2R)-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-4-methoxy-5-oxofuran-2-carboxylate
SMILESCOC(=O)[C@]1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(OC)=C1c1ccc(O)cc1
InChIInChI=1S/C25H26O7/c1-15(2)5-7-18-13-16(6-12-20(18)27)14-25(24(29)31-4)21(22(30-3)23(28)32-25)17-8-10-19(26)11-9-17/h5-6,8-13,26-27H,7,14H2,1-4H3/t25-/m1/s1
InChIKeyFCSKUNOKIVAIKK-RUZDIDTESA-N
XLogP3.68
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Butyrolactone Ii
CID 10405953
Butyrolactone I
CID 51340302
Aspulvinone E
CID 54675753
4'-O-Demethylversicolactone D
CID 123740
(E)-3-[3-(3-methylbut-2-enyl)-4-(3-phenylpropanoyloxy)phenyl]prop-2-enoic acid
CID 9947201
Methyl-4-hydroxy-2-(4-hydroxybenzyl)-3-(4-hydroxyphenyl)-5-oxo-2,5-dihydrofuran-2-carboxylate
CID 16745402
Butyrolactone III
CID 10003354
(5Z)-4-Hydroxy-3-(4-hydroxy-3-(3-methyl-2-buten-1-yl)phenyl)-5-((4-hydroxy-3-(3-methyl-2-buten-1-yl)phenyl)methylene)-2(5H)-furanone
CID 54675755
dimethyl (1R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 11531308
Eutypoid B
CID 50993749
Methyl 2-[[3-[(3,3-dimethyloxiran-2-yl)methyl]-4-hydroxyphenyl]methyl]-4-hydroxy-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate
CID 16681743
Methyl (2s)-4-Hydroxy-3-(4-Hydroxyphenyl)-2-[(4-Hydroxyphenyl)methyl]-5-Oxo-2,5-Dihydrofuran-2-Carboxylate
CID 36687796

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-4-methoxy-5-oxofuran-2-carboxylate?
The IUPAC name of methyl (2R)-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-4-methoxy-5-oxofuran-2-carboxylate (CID 93233229) is methyl (2R)-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-4-methoxy-5-oxofuran-2-carboxylate.
What is the SMILES notation for methyl (2R)-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-4-methoxy-5-oxofuran-2-carboxylate?
The canonical SMILES for methyl (2R)-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-4-methoxy-5-oxofuran-2-carboxylate is COC(=O)[C@]1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(OC)=C1c1ccc(O)cc1.
What is the InChIKey of methyl (2R)-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-4-methoxy-5-oxofuran-2-carboxylate?
The InChIKey is FCSKUNOKIVAIKK-RUZDIDTESA-N. The full InChI is InChI=1S/C25H26O7/c1-15(2)5-7-18-13-16(6-12-20(18)27)14-25(24(29)31-4)21(22(30-3)23(28)32-25)17-8-10-19(26)11-9-17/h5-6,8-13,26-27H,7,14H2,1-4H3/t25-/m1/s1.
What are the key properties of methyl (2R)-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-4-methoxy-5-oxofuran-2-carboxylate?
methyl (2R)-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-4-methoxy-5-oxofuran-2-carboxylate has a molecular weight of 438.48 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-4-methoxy-5-oxofuran-2-carboxylate is sourced from PubChem (CID 93233229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).