methyl (2S)-4-hydroxy-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-5-oxo-3-(4-sulfooxyphenyl)furan-2-carboxylate

C24H24O10S — CID 163150116

IUPACmethyl (2S)-4-hydroxy-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-5-oxo-3-(4-sulfooxyphenyl)furan-2-carboxylate
SMILESCOC(=O)[C@@]1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(O)=C1c1ccc(OS(=O)(=O)O)cc1
InChIInChI=1S/C24H24O10S/c1-14(2)4-6-17-12-15(5-11-19(17)25)13-24(23(28)32-3)20(21(26)22(27)33-24)16-7-9-18(10-8-16)34-35(29,30)31/h4-5,7-12,25-26H,6,13H2,1-3H3,(H,29,30,31)/t24-/m0/s1
InChIKeyNAMSCIVBELGNKF-DEOSSOPVSA-N
MW504.51 g/mol
LogP3.06
Rot. Bonds8

About methyl (2S)-4-hydroxy-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-5-oxo-3-(4-sulfooxyphenyl)furan-2-carboxylate

methyl (2S)-4-hydroxy-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-5-oxo-3-(4-sulfooxyphenyl)furan-2-carboxylate (PubChem CID 163150116) has the molecular formula C24H24O10S and a molecular weight of 504.51 g/mol. Its IUPAC name is methyl (2S)-4-hydroxy-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-5-oxo-3-(4-sulfooxyphenyl)furan-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-4-hydroxy-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-5-oxo-3-(4-sulfooxyphenyl)furan-2-carboxylate
PubChem CID163150116
Molecular FormulaC24H24O10S
Molecular Weight504.51 g/mol
Exact Mass504.11
IUPAC Namemethyl (2S)-4-hydroxy-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-5-oxo-3-(4-sulfooxyphenyl)furan-2-carboxylate
SMILESCOC(=O)[C@@]1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(O)=C1c1ccc(OS(=O)(=O)O)cc1
InChIInChI=1S/C24H24O10S/c1-14(2)4-6-17-12-15(5-11-19(17)25)13-24(23(28)32-3)20(21(26)22(27)33-24)16-7-9-18(10-8-16)34-35(29,30)31/h4-5,7-12,25-26H,6,13H2,1-3H3,(H,29,30,31)/t24-/m0/s1
InChIKeyNAMSCIVBELGNKF-DEOSSOPVSA-N
XLogP3.06
TPSA156.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.51
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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 (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 (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)-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 (2R)-4-hydroxy-2-[[4-hydroxy-3-(3-methoxy-3-methylbutyl)phenyl]methyl]-5-oxo-3-phenylfuran-2-carboxylate
CID 156581628
methyl 2-hydroxy-4-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-3-(4-hydroxyphenyl)-5-oxofuran-2-carboxylate
CID 156581127
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
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 (2S)-3-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-methoxy-5-oxofuran-2-carboxylate
CID 38348479
[4-hydroxy-3-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]phenyl] hydrogen sulfate
CID 10078671

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-hydroxy-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-5-oxo-3-(4-sulfooxyphenyl)furan-2-carboxylate?
The IUPAC name of methyl (2S)-4-hydroxy-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-5-oxo-3-(4-sulfooxyphenyl)furan-2-carboxylate (CID 163150116) is methyl (2S)-4-hydroxy-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-5-oxo-3-(4-sulfooxyphenyl)furan-2-carboxylate.
What is the SMILES notation for methyl (2S)-4-hydroxy-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-5-oxo-3-(4-sulfooxyphenyl)furan-2-carboxylate?
The canonical SMILES for methyl (2S)-4-hydroxy-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-5-oxo-3-(4-sulfooxyphenyl)furan-2-carboxylate is COC(=O)[C@@]1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(O)=C1c1ccc(OS(=O)(=O)O)cc1.
What is the InChIKey of methyl (2S)-4-hydroxy-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-5-oxo-3-(4-sulfooxyphenyl)furan-2-carboxylate?
The InChIKey is NAMSCIVBELGNKF-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H24O10S/c1-14(2)4-6-17-12-15(5-11-19(17)25)13-24(23(28)32-3)20(21(26)22(27)33-24)16-7-9-18(10-8-16)34-35(29,30)31/h4-5,7-12,25-26H,6,13H2,1-3H3,(H,29,30,31)/t24-/m0/s1.
What are the key properties of methyl (2S)-4-hydroxy-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-5-oxo-3-(4-sulfooxyphenyl)furan-2-carboxylate?
methyl (2S)-4-hydroxy-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-5-oxo-3-(4-sulfooxyphenyl)furan-2-carboxylate has a molecular weight of 504.51 g/mol, XLogP of 3.06, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-hydroxy-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-5-oxo-3-(4-sulfooxyphenyl)furan-2-carboxylate is sourced from PubChem (CID 163150116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).