benzoic acid;2,3,4,5,6-pentahydroxyhexanoic acid

C13H18O9 — CID 175226370

IUPACbenzoic acid;2,3,4,5,6-pentahydroxyhexanoic acid
SMILESO=C(O)C(O)C(O)C(O)C(O)CO.O=C(O)c1ccccc1
InChIInChI=1S/C7H6O2.C6H12O7/c8-7(9)6-4-2-1-3-5-6;7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5H,(H,8,9);2-5,7-11H,1H2,(H,12,13)
InChIKeyUBXBRDVGYGXSQE-UHFFFAOYSA-N
MW318.28 g/mol
LogP-2.11
Rot. Bonds6

About benzoic acid;2,3,4,5,6-pentahydroxyhexanoic acid

benzoic acid;2,3,4,5,6-pentahydroxyhexanoic acid (PubChem CID 175226370) has the molecular formula C13H18O9 and a molecular weight of 318.28 g/mol. Its IUPAC name is benzoic acid;2,3,4,5,6-pentahydroxyhexanoic acid.

Molecular Properties

Compound Namebenzoic acid;2,3,4,5,6-pentahydroxyhexanoic acid
PubChem CID175226370
Molecular FormulaC13H18O9
Molecular Weight318.28 g/mol
Exact Mass318.10
IUPAC Namebenzoic acid;2,3,4,5,6-pentahydroxyhexanoic acid
SMILESO=C(O)C(O)C(O)C(O)C(O)CO.O=C(O)c1ccccc1
InChIInChI=1S/C7H6O2.C6H12O7/c8-7(9)6-4-2-1-3-5-6;7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5H,(H,8,9);2-5,7-11H,1H2,(H,12,13)
InChIKeyUBXBRDVGYGXSQE-UHFFFAOYSA-N
XLogP-2.11
TPSA175.75 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.28
LogP ≤ 5-2.11
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Related Compounds

benzoic acid;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid
CID 70063643
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy(113C)hexanoic acid
CID 165412478
hexane-1,2,3,4,5,6-hexol;2,3,4,5,6-pentahydroxyhexanoic acid
CID 174726112
(3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 11479470
4-[3-(4-carboxyphenoxy)propoxy]benzoic acid;2,3,4,5,6-pentahydroxyhexanoic acid
CID 154945299
azane;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)
CID 175905684
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;(2S,4R)-pentane-1,2,3,4,5-pentol
CID 175899129
copper;bis((2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)
CID 14475284
pentacosazinc;tridecakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)
CID 173246066
2,3,4,5,6-pentahydroxyhexanoic acid;samarium
CID 174356569
(2S,3S,4S,5S,6S)-2,3,4,5,6,7-hexahydroxyheptanoic acid
CID 3084118
bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid);titanium
CID 132993109

Frequently Asked Questions

What is the IUPAC name of benzoic acid;2,3,4,5,6-pentahydroxyhexanoic acid?
The IUPAC name of benzoic acid;2,3,4,5,6-pentahydroxyhexanoic acid (CID 175226370) is benzoic acid;2,3,4,5,6-pentahydroxyhexanoic acid.
What is the SMILES notation for benzoic acid;2,3,4,5,6-pentahydroxyhexanoic acid?
The canonical SMILES for benzoic acid;2,3,4,5,6-pentahydroxyhexanoic acid is O=C(O)C(O)C(O)C(O)C(O)CO.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;2,3,4,5,6-pentahydroxyhexanoic acid?
The InChIKey is UBXBRDVGYGXSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2.C6H12O7/c8-7(9)6-4-2-1-3-5-6;7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5H,(H,8,9);2-5,7-11H,1H2,(H,12,13).
What are the key properties of benzoic acid;2,3,4,5,6-pentahydroxyhexanoic acid?
benzoic acid;2,3,4,5,6-pentahydroxyhexanoic acid has a molecular weight of 318.28 g/mol, XLogP of -2.11, 6 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;2,3,4,5,6-pentahydroxyhexanoic acid is sourced from PubChem (CID 175226370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).