(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy(113C)hexanoic acid

C6H12O7 — CID 165412478

IUPAC(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy(113C)hexanoic acid
SMILESO=[13C](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1/i6+1
InChIKeyRGHNJXZEOKUKBD-CEBRVEKZSA-N
MW197.15 g/mol
LogP-3.49
Rot. Bonds5

About (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy(113C)hexanoic acid

(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy(113C)hexanoic acid (PubChem CID 165412478) has the molecular formula C6H12O7 and a molecular weight of 197.15 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy(113C)hexanoic acid.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy(113C)hexanoic acid
PubChem CID165412478
Molecular FormulaC6H12O7
Molecular Weight197.15 g/mol
Exact Mass197.06
IUPAC Name(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy(113C)hexanoic acid
SMILESO=[13C](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1/i6+1
InChIKeyRGHNJXZEOKUKBD-CEBRVEKZSA-N
XLogP-3.49
TPSA138.45 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500197.15
LogP ≤ 5-3.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy(113C)hexanoic acid with MolForge

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Related Compounds

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
2,3,4,5,6-pentahydroxyhexanoic acid;samarium
CID 174356569
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
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
copper;pentakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)
CID 173123824
bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid);titanium
CID 132993109
actinium;2,3,4,5,6-pentahydroxyhexanoic acid
CID 22966554

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy(113C)hexanoic acid?
The IUPAC name of (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy(113C)hexanoic acid (CID 165412478) is (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy(113C)hexanoic acid.
What is the SMILES notation for (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy(113C)hexanoic acid?
The canonical SMILES for (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy(113C)hexanoic acid is O=[13C](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy(113C)hexanoic acid?
The InChIKey is RGHNJXZEOKUKBD-CEBRVEKZSA-N. The full InChI is InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1/i6+1.
What are the key properties of (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy(113C)hexanoic acid?
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy(113C)hexanoic acid has a molecular weight of 197.15 g/mol, XLogP of -3.49, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy(113C)hexanoic acid is sourced from PubChem (CID 165412478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).