(5-acetyl-2,3-dihydroxyphenyl) 3,4,5-trihydroxybenzoate;ethane

C17H18O8 — CID 167592222

IUPAC(5-acetyl-2,3-dihydroxyphenyl) 3,4,5-trihydroxybenzoate;ethane
SMILESCC.CC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1
InChIInChI=1S/C15H12O8.C2H6/c1-6(16)7-2-11(19)14(21)12(5-7)23-15(22)8-3-9(17)13(20)10(18)4-8;1-2/h2-5,17-21H,1H3;1-2H3
InChIKeyIOSPVHVZERKZHK-UHFFFAOYSA-N
MW350.32 g/mol
LogP2.66
Rot. Bonds3

About (5-acetyl-2,3-dihydroxyphenyl) 3,4,5-trihydroxybenzoate;ethane

(5-acetyl-2,3-dihydroxyphenyl) 3,4,5-trihydroxybenzoate;ethane (PubChem CID 167592222) has the molecular formula C17H18O8 and a molecular weight of 350.32 g/mol. Its IUPAC name is (5-acetyl-2,3-dihydroxyphenyl) 3,4,5-trihydroxybenzoate;ethane.

Molecular Properties

Compound Name(5-acetyl-2,3-dihydroxyphenyl) 3,4,5-trihydroxybenzoate;ethane
PubChem CID167592222
Molecular FormulaC17H18O8
Molecular Weight350.32 g/mol
Exact Mass350.10
IUPAC Name(5-acetyl-2,3-dihydroxyphenyl) 3,4,5-trihydroxybenzoate;ethane
SMILESCC.CC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1
InChIInChI=1S/C15H12O8.C2H6/c1-6(16)7-2-11(19)14(21)12(5-7)23-15(22)8-3-9(17)13(20)10(18)4-8;1-2/h2-5,17-21H,1H3;1-2H3
InChIKeyIOSPVHVZERKZHK-UHFFFAOYSA-N
XLogP2.66
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.32
LogP ≤ 52.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[5-[5-[3-[3-[3-[3-[3-[3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxy-4,5-dihydroxybenzoyl]oxyphenoxy]carbonyl-2,3-dihydroxyphenoxy]carbonyl-2,3-dihydroxyphenyl] 3,4,5-trihydroxybenzoate
CID 159531570
[5-(2,3-dihydroxy-5-methylphenoxy)carbonyl-2,3-dihydroxyphenyl] 3,5-dihydroxy-4-methylbenzoate
CID 165034822
[5-(2,3-dihydroxy-5-methoxycarbonylphenoxy)carbonyl-2,3-dihydroxyphenyl] 3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-4-hydroxy-5-nitrosobenzoate
CID 148857218
(2-hydroxy-5-methylphenyl) 3,4,5-trihydroxybenzoate
CID 90791517
[5-[5-[5-[5-[5-(2,3-dihydroxy-5-methoxycarbonylphenoxy)carbonyl-2,3-dihydroxyphenoxy]carbonyl-2,3-dihydroxyphenoxy]carbonyl-2,3-dihydroxyphenoxy]carbonyl-2,3-dihydroxyphenoxy]carbonyl-2,3-dihydroxyphenyl] 3,4-dihydroxy-5-methylbenzoate;[5-[5-[5-[5-(2,3-dihydroxy-5-methoxycarbonylphenoxy)carbonyl-2,3-dihydroxyphenoxy]carbonyl-2,3-dihydroxyphenoxy]carbonyl-2,3-dihydroxyphenoxy]carbonyl-2,3-dihydroxyphenyl] 3,5-dihydroxy-4-methylbenzoate;[5-[5-[5-(2,3-dihydroxy-5-methoxycarbonylphenoxy)carbonyl-2,3-dihydroxyphenoxy]carbonyl-2,3-dihydroxyphenoxy]carbonyl-3-hydroxy-2-methylphenyl] 3,4-dihydroxy-5-methylbenzoate;[5-[5-(2,3-dihydroxy-5-methoxycarbonylphenoxy)carbonyl-2,3-dihydroxyphenoxy]carbonyl-2,3-dihydroxyphenyl] 3,5-dihydroxy-4-methylbenzoate;[5-(2,3-dihydroxy-5-methoxycarbonylphenoxy)carbonyl-2,3-dihydroxyphenyl] 3,4-dihydroxy-5-methylbenzoate;(2,3-dihydroxy-5-methoxycarbonylphenyl) 3,4,5-trihydroxybenzoate;methyl 3,4-dihydroxy-5-methylbenzoate
CID 163841413
4-carboxy-2,6-dihydroxyphenolate;[5-(2,3-dihydroxy-5-methylphenoxy)carbonyl-2,3-dihydroxyphenyl] 3,4,5-trihydroxybenzoate
CID 54728055
3-[3-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-5-hydroxy-4-nitrosobenzoyl]oxy-4,5-dihydroxybenzoic acid
CID 164962105
[5-[5-[5-[5-[5-(2,3-dihydroxy-5-methoxycarbonylphenoxy)carbonyl-2,3-dihydroxyphenoxy]carbonyl-2,3-dihydroxyphenoxy]carbonyl-2,3-dihydroxyphenoxy]carbonyl-2,3-dihydroxyphenoxy]carbonyl-2,3-dihydroxyphenyl] 3,4-dihydroxy-5-methylbenzoate;[5-[5-[5-[5-(2,3-dihydroxy-5-methoxycarbonylphenoxy)carbonyl-2,3-dihydroxyphenoxy]carbonyl-2,3-dihydroxyphenoxy]carbonyl-2,3-dihydroxyphenoxy]carbonyl-2,3-dihydroxyphenyl] 3,5-dihydroxy-4-methylbenzoate;[5-[5-[5-(2,3-dihydroxy-5-methoxycarbonylphenoxy)carbonyl-2,3-dihydroxyphenoxy]carbonyl-2,3-dihydroxyphenoxy]carbonyl-2,3-dihydroxyphenyl] 3,4-dihydroxy-5-methylbenzoate;[5-[5-(2,3-dihydroxy-5-methoxycarbonylphenoxy)carbonyl-2,3-dihydroxyphenoxy]carbonyl-2,3-dihydroxyphenyl] 3,5-dihydroxy-4-methylbenzoate;[5-(2,3-dihydroxy-5-methoxycarbonylphenoxy)carbonyl-2,3-dihydroxyphenyl] 3,4-dihydroxy-5-methylbenzoate;(2,3-dihydroxy-5-methoxycarbonylphenyl) 3,5-dihydroxy-4-methylbenzoate;methyl 3,4-dihydroxy-5-methylbenzoate
CID 160831420
[2,3-bis[(3,4,5-trihydroxybenzoyl)oxy]-5-[4-[3,4,5-tris[(3,4,5-trihydroxybenzoyl)oxy]benzoyl]oxybutoxycarbonyl]phenyl] 3,4,5-trihydroxybenzoate
CID 102031137
(2,3-dimethoxyphenyl) 3,4,5-trihydroxybenzoate
CID 175496611
[6-(3,4,5-trihydroxybenzoyl)oxynaphthalen-2-yl] 3,4,5-trihydroxybenzoate
CID 25157655
(4-formyl-2-methoxyphenyl) 3,4,5-trihydroxybenzoate
CID 175007012

Frequently Asked Questions

What is the IUPAC name of (5-acetyl-2,3-dihydroxyphenyl) 3,4,5-trihydroxybenzoate;ethane?
The IUPAC name of (5-acetyl-2,3-dihydroxyphenyl) 3,4,5-trihydroxybenzoate;ethane (CID 167592222) is (5-acetyl-2,3-dihydroxyphenyl) 3,4,5-trihydroxybenzoate;ethane.
What is the SMILES notation for (5-acetyl-2,3-dihydroxyphenyl) 3,4,5-trihydroxybenzoate;ethane?
The canonical SMILES for (5-acetyl-2,3-dihydroxyphenyl) 3,4,5-trihydroxybenzoate;ethane is CC.CC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1.
What is the InChIKey of (5-acetyl-2,3-dihydroxyphenyl) 3,4,5-trihydroxybenzoate;ethane?
The InChIKey is IOSPVHVZERKZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O8.C2H6/c1-6(16)7-2-11(19)14(21)12(5-7)23-15(22)8-3-9(17)13(20)10(18)4-8;1-2/h2-5,17-21H,1H3;1-2H3.
What are the key properties of (5-acetyl-2,3-dihydroxyphenyl) 3,4,5-trihydroxybenzoate;ethane?
(5-acetyl-2,3-dihydroxyphenyl) 3,4,5-trihydroxybenzoate;ethane has a molecular weight of 350.32 g/mol, XLogP of 2.66, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyl-2,3-dihydroxyphenyl) 3,4,5-trihydroxybenzoate;ethane is sourced from PubChem (CID 167592222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).