methyl 3,4,5-trihydroxybenzoate;pentane-1,2,3,4,5-pentol

C13H20O10 — CID 126649487

IUPACmethyl 3,4,5-trihydroxybenzoate;pentane-1,2,3,4,5-pentol
SMILESCOC(=O)c1cc(O)c(O)c(O)c1.OCC(O)C(O)C(O)CO
InChIInChI=1S/C8H8O5.C5H12O5/c1-13-8(12)4-2-5(9)7(11)6(10)3-4;6-1-3(8)5(10)4(9)2-7/h2-3,9-11H,1H3;3-10H,1-2H2
InChIKeyWFCSRCCKDCHJKT-UHFFFAOYSA-N
MW336.29 g/mol
LogP-2.36
Rot. Bonds5

About methyl 3,4,5-trihydroxybenzoate;pentane-1,2,3,4,5-pentol

methyl 3,4,5-trihydroxybenzoate;pentane-1,2,3,4,5-pentol (PubChem CID 126649487) has the molecular formula C13H20O10 and a molecular weight of 336.29 g/mol. Its IUPAC name is methyl 3,4,5-trihydroxybenzoate;pentane-1,2,3,4,5-pentol.

Molecular Properties

Compound Namemethyl 3,4,5-trihydroxybenzoate;pentane-1,2,3,4,5-pentol
PubChem CID126649487
Molecular FormulaC13H20O10
Molecular Weight336.29 g/mol
Exact Mass336.11
IUPAC Namemethyl 3,4,5-trihydroxybenzoate;pentane-1,2,3,4,5-pentol
SMILESCOC(=O)c1cc(O)c(O)c(O)c1.OCC(O)C(O)C(O)CO
InChIInChI=1S/C8H8O5.C5H12O5/c1-13-8(12)4-2-5(9)7(11)6(10)3-4;6-1-3(8)5(10)4(9)2-7/h2-3,9-11H,1H3;3-10H,1-2H2
InChIKeyWFCSRCCKDCHJKT-UHFFFAOYSA-N
XLogP-2.36
TPSA188.14 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.29
LogP ≤ 5-2.36
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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

[(2R,3S,4R,5R)-2,4,5,6-tetrahydroxy-1-oxohexan-3-yl] 3,4,5-trihydroxybenzoate
CID 101371854
methyl 3-fluoro-4,5-dihydroxybenzoate
CID 89407915
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;3,4,5-trihydroxybenzoic acid
CID 87916459
methyl 3,4,5-trihydroxybenzoate;methyl 3,4,5-tris(methoxymethyl)benzoate
CID 175749351
methyl 3,4-dihydroxy-5-(methylamino)benzoate
CID 130016117
dimethyl 2,6-dihydroxybenzene-1,4-dicarboxylate
CID 11790883
methyl 3-formyl-4,5-dihydroxybenzoate
CID 163300874
1-hydroxypropyl 3,4,5-trihydroxybenzoate
CID 175011661
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;3,4,5-trihydroxybenzoic acid
CID 175950976
methyl 2-hydroxy-5-(1,2,3-trihydroxypropyl)benzoate
CID 170818438
(2E)-3,7-dimethylocta-2,6-dien-1-ol;methyl 3,4,5-trihydroxybenzoate
CID 126649576
3-hydroxybutyl 3,4,5-trihydroxybenzoate
CID 164521131

Frequently Asked Questions

What is the IUPAC name of methyl 3,4,5-trihydroxybenzoate;pentane-1,2,3,4,5-pentol?
The IUPAC name of methyl 3,4,5-trihydroxybenzoate;pentane-1,2,3,4,5-pentol (CID 126649487) is methyl 3,4,5-trihydroxybenzoate;pentane-1,2,3,4,5-pentol.
What is the SMILES notation for methyl 3,4,5-trihydroxybenzoate;pentane-1,2,3,4,5-pentol?
The canonical SMILES for methyl 3,4,5-trihydroxybenzoate;pentane-1,2,3,4,5-pentol is COC(=O)c1cc(O)c(O)c(O)c1.OCC(O)C(O)C(O)CO.
What is the InChIKey of methyl 3,4,5-trihydroxybenzoate;pentane-1,2,3,4,5-pentol?
The InChIKey is WFCSRCCKDCHJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O5.C5H12O5/c1-13-8(12)4-2-5(9)7(11)6(10)3-4;6-1-3(8)5(10)4(9)2-7/h2-3,9-11H,1H3;3-10H,1-2H2.
What are the key properties of methyl 3,4,5-trihydroxybenzoate;pentane-1,2,3,4,5-pentol?
methyl 3,4,5-trihydroxybenzoate;pentane-1,2,3,4,5-pentol has a molecular weight of 336.29 g/mol, XLogP of -2.36, 5 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4,5-trihydroxybenzoate;pentane-1,2,3,4,5-pentol is sourced from PubChem (CID 126649487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).