(2S,3S,4S)-2,3,4,5,6-pentahydroxy-5-(hydroxymethyl)hexanoic acid

C7H14O8 — CID 71300768

IUPAC(2S,3S,4S)-2,3,4,5,6-pentahydroxy-5-(hydroxymethyl)hexanoic acid
SMILESO=C(O)[C@@H](O)[C@@H](O)[C@H](O)C(O)(CO)CO
InChIInChI=1S/C7H14O8/c8-1-7(15,2-9)5(12)3(10)4(11)6(13)14/h3-5,8-12,15H,1-2H2,(H,13,14)/t3-,4+,5+/m1/s1
InChIKeyHSQJPTBFVAEVIA-WISUUJSJSA-N
MW226.18 g/mol
LogP-4.13
Rot. Bonds6

About (2S,3S,4S)-2,3,4,5,6-pentahydroxy-5-(hydroxymethyl)hexanoic acid

(2S,3S,4S)-2,3,4,5,6-pentahydroxy-5-(hydroxymethyl)hexanoic acid (PubChem CID 71300768) has the molecular formula C7H14O8 and a molecular weight of 226.18 g/mol. Its IUPAC name is (2S,3S,4S)-2,3,4,5,6-pentahydroxy-5-(hydroxymethyl)hexanoic acid.

Molecular Properties

Compound Name(2S,3S,4S)-2,3,4,5,6-pentahydroxy-5-(hydroxymethyl)hexanoic acid
PubChem CID71300768
Molecular FormulaC7H14O8
Molecular Weight226.18 g/mol
Exact Mass226.07
IUPAC Name(2S,3S,4S)-2,3,4,5,6-pentahydroxy-5-(hydroxymethyl)hexanoic acid
SMILESO=C(O)[C@@H](O)[C@@H](O)[C@H](O)C(O)(CO)CO
InChIInChI=1S/C7H14O8/c8-1-7(15,2-9)5(12)3(10)4(11)6(13)14/h3-5,8-12,15H,1-2H2,(H,13,14)/t3-,4+,5+/m1/s1
InChIKeyHSQJPTBFVAEVIA-WISUUJSJSA-N
XLogP-4.13
TPSA158.68 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500226.18
LogP ≤ 5-4.13
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,3S,4S)-2,3,4,5,6-pentahydroxy-5-(hydroxymethyl)hexanal
CID 22868666
(2S,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanedioic acid
CID 6857454
(2R,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid
CID 6857450
(2S,3S,4S,5R)-5-acetamido-2,3,4,5-tetrahydroxy-6-oxoheptanoic acid
CID 87861713
2,3,4,5-tetrahydroxypentanoic acid
CID 10264
azane;(2S,3R,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid
CID 90473080
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy(113C)hexanoic acid
CID 165412478
(2S,3S,4R)-2,3,4,6-tetrahydroxyhexanoic acid
CID 91281326
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
alumane;copper;2,3,4,5-tetrahydroxyhexanedioic acid
CID 175292865

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-2,3,4,5,6-pentahydroxy-5-(hydroxymethyl)hexanoic acid?
The IUPAC name of (2S,3S,4S)-2,3,4,5,6-pentahydroxy-5-(hydroxymethyl)hexanoic acid (CID 71300768) is (2S,3S,4S)-2,3,4,5,6-pentahydroxy-5-(hydroxymethyl)hexanoic acid.
What is the SMILES notation for (2S,3S,4S)-2,3,4,5,6-pentahydroxy-5-(hydroxymethyl)hexanoic acid?
The canonical SMILES for (2S,3S,4S)-2,3,4,5,6-pentahydroxy-5-(hydroxymethyl)hexanoic acid is O=C(O)[C@@H](O)[C@@H](O)[C@H](O)C(O)(CO)CO.
What is the InChIKey of (2S,3S,4S)-2,3,4,5,6-pentahydroxy-5-(hydroxymethyl)hexanoic acid?
The InChIKey is HSQJPTBFVAEVIA-WISUUJSJSA-N. The full InChI is InChI=1S/C7H14O8/c8-1-7(15,2-9)5(12)3(10)4(11)6(13)14/h3-5,8-12,15H,1-2H2,(H,13,14)/t3-,4+,5+/m1/s1.
What are the key properties of (2S,3S,4S)-2,3,4,5,6-pentahydroxy-5-(hydroxymethyl)hexanoic acid?
(2S,3S,4S)-2,3,4,5,6-pentahydroxy-5-(hydroxymethyl)hexanoic acid has a molecular weight of 226.18 g/mol, XLogP of -4.13, 6 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-2,3,4,5,6-pentahydroxy-5-(hydroxymethyl)hexanoic acid is sourced from PubChem (CID 71300768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).