benzoic acid;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid

C13H16O10 — CID 70063643

IUPACbenzoic acid;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid
SMILESO=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O.O=C(O)c1ccccc1
InChIInChI=1S/C7H6O2.C6H10O8/c8-7(9)6-4-2-1-3-5-6;7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-5H,(H,8,9);1-4,7-10H,(H,11,12)(H,13,14)/t;1-,2-,3-,4+/m.0/s1
InChIKeyVCJPGKLKTPXZHS-BHTRDKFFSA-N
MW332.26 g/mol
LogP-2.02
Rot. Bonds6

About benzoic acid;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid

benzoic acid;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid (PubChem CID 70063643) has the molecular formula C13H16O10 and a molecular weight of 332.26 g/mol. Its IUPAC name is benzoic acid;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid.

Molecular Properties

Compound Namebenzoic acid;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid
PubChem CID70063643
Molecular FormulaC13H16O10
Molecular Weight332.26 g/mol
Exact Mass332.07
IUPAC Namebenzoic acid;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid
SMILESO=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O.O=C(O)c1ccccc1
InChIInChI=1S/C7H6O2.C6H10O8/c8-7(9)6-4-2-1-3-5-6;7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-5H,(H,8,9);1-4,7-10H,(H,11,12)(H,13,14)/t;1-,2-,3-,4+/m.0/s1
InChIKeyVCJPGKLKTPXZHS-BHTRDKFFSA-N
XLogP-2.02
TPSA192.82 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.26
LogP ≤ 5-2.02
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzoic acid;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid?
The IUPAC name of benzoic acid;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid (CID 70063643) is benzoic acid;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid.
What is the SMILES notation for benzoic acid;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid?
The canonical SMILES for benzoic acid;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid is O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid?
The InChIKey is VCJPGKLKTPXZHS-BHTRDKFFSA-N. The full InChI is InChI=1S/C7H6O2.C6H10O8/c8-7(9)6-4-2-1-3-5-6;7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-5H,(H,8,9);1-4,7-10H,(H,11,12)(H,13,14)/t;1-,2-,3-,4+/m.0/s1.
What are the key properties of benzoic acid;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid?
benzoic acid;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid has a molecular weight of 332.26 g/mol, XLogP of -2.02, 6 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid is sourced from PubChem (CID 70063643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).