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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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).