(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;3,4,5-trihydroxybenzoic acid

C13H18O12 — CID 87916459

IUPAC(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;3,4,5-trihydroxybenzoic acid
SMILESO=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C7H6O5.C6H12O7/c8-4-1-3(7(11)12)2-5(9)6(4)10;7-1-2(8)3(9)4(10)5(11)6(12)13/h1-2,8-10H,(H,11,12);2-5,7-11H,1H2,(H,12,13)/t;2-,3-,4+,5-/m.1/s1
InChIKeyOOBNXXLNBOCCIT-IFWQJVLJSA-N
MW366.28 g/mol
LogP-2.99
Rot. Bonds6

About (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;3,4,5-trihydroxybenzoic acid

(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;3,4,5-trihydroxybenzoic acid (PubChem CID 87916459) has the molecular formula C13H18O12 and a molecular weight of 366.28 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;3,4,5-trihydroxybenzoic acid.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;3,4,5-trihydroxybenzoic acid
PubChem CID87916459
Molecular FormulaC13H18O12
Molecular Weight366.28 g/mol
Exact Mass366.08
IUPAC Name(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;3,4,5-trihydroxybenzoic acid
SMILESO=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C7H6O5.C6H12O7/c8-4-1-3(7(11)12)2-5(9)6(4)10;7-1-2(8)3(9)4(10)5(11)6(12)13/h1-2,8-10H,(H,11,12);2-5,7-11H,1H2,(H,12,13)/t;2-,3-,4+,5-/m.1/s1
InChIKeyOOBNXXLNBOCCIT-IFWQJVLJSA-N
XLogP-2.99
TPSA236.44 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.28
LogP ≤ 5-2.99
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;3,4,5-trihydroxybenzoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;3,4,5-trihydroxybenzoic acid
CID 175950976
benzoic acid;2,3,4,5,6-pentahydroxyhexanoic acid
CID 175226370
(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
(4R)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 134944021
(3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 11479470
azane;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)
CID 175905684
copper;bis((2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)
CID 14475284
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;(2S,4R)-pentane-1,2,3,4,5-pentol
CID 175899129
2,3,4,5,6-pentahydroxyhexanoic acid;samarium
CID 174356569
pentacosazinc;tridecakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)
CID 173246066
(2S,3S,4S,5S,6S)-2,3,4,5,6,7-hexahydroxyheptanoic acid
CID 3084118

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;3,4,5-trihydroxybenzoic acid?
The IUPAC name of (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;3,4,5-trihydroxybenzoic acid (CID 87916459) is (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;3,4,5-trihydroxybenzoic acid.
What is the SMILES notation for (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;3,4,5-trihydroxybenzoic acid?
The canonical SMILES for (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;3,4,5-trihydroxybenzoic acid is O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)c1cc(O)c(O)c(O)c1.
What is the InChIKey of (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;3,4,5-trihydroxybenzoic acid?
The InChIKey is OOBNXXLNBOCCIT-IFWQJVLJSA-N. The full InChI is InChI=1S/C7H6O5.C6H12O7/c8-4-1-3(7(11)12)2-5(9)6(4)10;7-1-2(8)3(9)4(10)5(11)6(12)13/h1-2,8-10H,(H,11,12);2-5,7-11H,1H2,(H,12,13)/t;2-,3-,4+,5-/m.1/s1.
What are the key properties of (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;3,4,5-trihydroxybenzoic acid?
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;3,4,5-trihydroxybenzoic acid has a molecular weight of 366.28 g/mol, XLogP of -2.99, 6 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;3,4,5-trihydroxybenzoic acid is sourced from PubChem (CID 87916459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).