tetrakis(ethyl 5-[2-oxo-2-(2,3,4-trihydroxyphenyl)ethyl]furan-2-carboxylate);hydrate

C60H58O29 — CID 170907840

IUPACtetrakis(ethyl 5-[2-oxo-2-(2,3,4-trihydroxyphenyl)ethyl]furan-2-carboxylate);hydrate
SMILESCCOC(=O)c1ccc(CC(=O)c2ccc(O)c(O)c2O)o1.CCOC(=O)c1ccc(CC(=O)c2ccc(O)c(O)c2O)o1.CCOC(=O)c1ccc(CC(=O)c2ccc(O)c(O)c2O)o1.CCOC(=O)c1ccc(CC(=O)c2ccc(O)c(O)c2O)o1.O
InChIInChI=1S/4C15H14O7.H2O/c4*1-2-21-15(20)12-6-3-8(22-12)7-11(17)9-4-5-10(16)14(19)13(9)18;/h4*3-6,16,18-19H,2,7H2,1H3;1H2
InChIKeyFBBBHEAEQNTTFN-UHFFFAOYSA-N
MW1243.09 g/mol
LogP7.17
Rot. Bonds20

About tetrakis(ethyl 5-[2-oxo-2-(2,3,4-trihydroxyphenyl)ethyl]furan-2-carboxylate);hydrate

tetrakis(ethyl 5-[2-oxo-2-(2,3,4-trihydroxyphenyl)ethyl]furan-2-carboxylate);hydrate (PubChem CID 170907840) has the molecular formula C60H58O29 and a molecular weight of 1243.09 g/mol. Its IUPAC name is tetrakis(ethyl 5-[2-oxo-2-(2,3,4-trihydroxyphenyl)ethyl]furan-2-carboxylate);hydrate.

Molecular Properties

Compound Nametetrakis(ethyl 5-[2-oxo-2-(2,3,4-trihydroxyphenyl)ethyl]furan-2-carboxylate);hydrate
PubChem CID170907840
Molecular FormulaC60H58O29
Molecular Weight1243.09 g/mol
Exact Mass1242.31
IUPAC Nametetrakis(ethyl 5-[2-oxo-2-(2,3,4-trihydroxyphenyl)ethyl]furan-2-carboxylate);hydrate
SMILESCCOC(=O)c1ccc(CC(=O)c2ccc(O)c(O)c2O)o1.CCOC(=O)c1ccc(CC(=O)c2ccc(O)c(O)c2O)o1.CCOC(=O)c1ccc(CC(=O)c2ccc(O)c(O)c2O)o1.CCOC(=O)c1ccc(CC(=O)c2ccc(O)c(O)c2O)o1.O
InChIInChI=1S/4C15H14O7.H2O/c4*1-2-21-15(20)12-6-3-8(22-12)7-11(17)9-4-5-10(16)14(19)13(9)18;/h4*3-6,16,18-19H,2,7H2,1H3;1H2
InChIKeyFBBBHEAEQNTTFN-UHFFFAOYSA-N
XLogP7.17
TPSA500.30 Ų
H-Bond Donors12
H-Bond Acceptors28
Rotatable Bonds20
Heavy Atoms89
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001243.09
LogP ≤ 57.17
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-[(2E)-2-(2,4-dihydroxyphenyl)-2-hydroxyiminoethyl]furan-2-carboxylate
CID 135754072
ethyl 5-[(2Z)-2-(2,4-dihydroxyphenyl)-2-hydroxyiminoethyl]furan-2-carboxylate
CID 135638492
ethyl 5-(2,2-dimethylpropyl)furan-2-carboxylate
CID 59637083
ethyl 5-prop-2-enylfuran-2-carboxylate
CID 15418368
ethyl 4-amino-2,3-dihydroxybenzoate
CID 174666783
ethyl 5-[2-(6-hydroxy-3-methyl-1-benzofuran-2-yl)-2-oxoethyl]furan-2-carboxylate
CID 854591
ethyl 5-[(2-methylpropanoylamino)methyl]furan-2-carboxylate
CID 71976282
3-[(5-ethoxycarbonylfuran-2-yl)methyl]pentan-3-ylazanium
CID 22299463
ethyl 5-[(3-ethoxycarbonyl-4-hydroxyphenyl)methyl]-2-hydroxybenzoate
CID 23660222
ethyl 4-[[(E)-1-(2,3,4-trihydroxyphenyl)ethylideneamino]oxymethyl]benzoate
CID 176657369
ethyl 5-(2-ethoxy-2-oxoacetyl)furan-2-carboxylate
CID 146010161
ethyl 5-[(2-methoxyethylamino)methyl]furan-2-carboxylate
CID 115904417

Frequently Asked Questions

What is the IUPAC name of tetrakis(ethyl 5-[2-oxo-2-(2,3,4-trihydroxyphenyl)ethyl]furan-2-carboxylate);hydrate?
The IUPAC name of tetrakis(ethyl 5-[2-oxo-2-(2,3,4-trihydroxyphenyl)ethyl]furan-2-carboxylate);hydrate (CID 170907840) is tetrakis(ethyl 5-[2-oxo-2-(2,3,4-trihydroxyphenyl)ethyl]furan-2-carboxylate);hydrate.
What is the SMILES notation for tetrakis(ethyl 5-[2-oxo-2-(2,3,4-trihydroxyphenyl)ethyl]furan-2-carboxylate);hydrate?
The canonical SMILES for tetrakis(ethyl 5-[2-oxo-2-(2,3,4-trihydroxyphenyl)ethyl]furan-2-carboxylate);hydrate is CCOC(=O)c1ccc(CC(=O)c2ccc(O)c(O)c2O)o1.CCOC(=O)c1ccc(CC(=O)c2ccc(O)c(O)c2O)o1.CCOC(=O)c1ccc(CC(=O)c2ccc(O)c(O)c2O)o1.CCOC(=O)c1ccc(CC(=O)c2ccc(O)c(O)c2O)o1.O.
What is the InChIKey of tetrakis(ethyl 5-[2-oxo-2-(2,3,4-trihydroxyphenyl)ethyl]furan-2-carboxylate);hydrate?
The InChIKey is FBBBHEAEQNTTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/4C15H14O7.H2O/c4*1-2-21-15(20)12-6-3-8(22-12)7-11(17)9-4-5-10(16)14(19)13(9)18;/h4*3-6,16,18-19H,2,7H2,1H3;1H2.
What are the key properties of tetrakis(ethyl 5-[2-oxo-2-(2,3,4-trihydroxyphenyl)ethyl]furan-2-carboxylate);hydrate?
tetrakis(ethyl 5-[2-oxo-2-(2,3,4-trihydroxyphenyl)ethyl]furan-2-carboxylate);hydrate has a molecular weight of 1243.09 g/mol, XLogP of 7.17, 20 rotatable bonds, 12 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(ethyl 5-[2-oxo-2-(2,3,4-trihydroxyphenyl)ethyl]furan-2-carboxylate);hydrate is sourced from PubChem (CID 170907840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).