benzyl 3,4,5-trihydroxybenzoate

C14H12O5 — CID 16656514

IUPACbenzyl 3,4,5-trihydroxybenzoate
SMILESO=C(OCc1ccccc1)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C14H12O5/c15-11-6-10(7-12(16)13(11)17)14(18)19-8-9-4-2-1-3-5-9/h1-7,15-17H,8H2
InChIKeyHPCCQNGKAFBWAU-UHFFFAOYSA-N
MW260.25 g/mol
LogP2.16
Rot. Bonds3

About benzyl 3,4,5-trihydroxybenzoate

benzyl 3,4,5-trihydroxybenzoate (PubChem CID 16656514) has the molecular formula C14H12O5 and a molecular weight of 260.25 g/mol. Its IUPAC name is benzyl 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Namebenzyl 3,4,5-trihydroxybenzoate
PubChem CID16656514
Molecular FormulaC14H12O5
Molecular Weight260.25 g/mol
Exact Mass260.07
IUPAC Namebenzyl 3,4,5-trihydroxybenzoate
SMILESO=C(OCc1ccccc1)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C14H12O5/c15-11-6-10(7-12(16)13(11)17)14(18)19-8-9-4-2-1-3-5-9/h1-7,15-17H,8H2
InChIKeyHPCCQNGKAFBWAU-UHFFFAOYSA-N
XLogP2.16
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl benzoate
CID 2345
3-phenylpropyl 3,4,5-trihydroxybenzoate
CID 86058316
benzyl 3,5-dimethylbenzoate
CID 54359872
benzyl 3-hydroxybenzoate
CID 11736317
benzyl 3-chloro-4-hydroxybenzoate
CID 54290465
benzyl 3-tert-butyl-5-hydroxybenzoate
CID 178098727
dibenzyl pyridine-3,5-dicarboxylate
CID 71230133
2-fluoro-4-phenylmethoxycarbonylbenzoic acid
CID 59295092
benzyl 3,5-dimethyl-4-phenylmethoxybenzoate
CID 59301811
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phenylmethoxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 102023507
benzyl benzoate;2-phenylacetic acid
CID 70386781
benzyl 4-bromobenzoate
CID 603177

Frequently Asked Questions

What is the IUPAC name of benzyl 3,4,5-trihydroxybenzoate?
The IUPAC name of benzyl 3,4,5-trihydroxybenzoate (CID 16656514) is benzyl 3,4,5-trihydroxybenzoate.
What is the SMILES notation for benzyl 3,4,5-trihydroxybenzoate?
The canonical SMILES for benzyl 3,4,5-trihydroxybenzoate is O=C(OCc1ccccc1)c1cc(O)c(O)c(O)c1.
What is the InChIKey of benzyl 3,4,5-trihydroxybenzoate?
The InChIKey is HPCCQNGKAFBWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O5/c15-11-6-10(7-12(16)13(11)17)14(18)19-8-9-4-2-1-3-5-9/h1-7,15-17H,8H2.
What are the key properties of benzyl 3,4,5-trihydroxybenzoate?
benzyl 3,4,5-trihydroxybenzoate has a molecular weight of 260.25 g/mol, XLogP of 2.16, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 16656514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).