(2S,3S,4S,5S,6S)-2,3,4,5,6,7-hexahydroxyheptanoic acid

C7H14O8 — CID 3084118

IUPAC(2S,3S,4S,5S,6S)-2,3,4,5,6,7-hexahydroxyheptanoic acid
SMILESO=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO
InChIInChI=1S/C7H14O8/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15/h2-6,8-13H,1H2,(H,14,15)/t2-,3-,4-,5-,6-/m0/s1
InChIKeyKWMLJOLKUYYJFJ-RUTHBDMASA-N
MW226.18 g/mol
LogP-4.13
Rot. Bonds6

About (2S,3S,4S,5S,6S)-2,3,4,5,6,7-hexahydroxyheptanoic acid

(2S,3S,4S,5S,6S)-2,3,4,5,6,7-hexahydroxyheptanoic acid (PubChem CID 3084118) has the molecular formula C7H14O8 and a molecular weight of 226.18 g/mol. Its IUPAC name is (2S,3S,4S,5S,6S)-2,3,4,5,6,7-hexahydroxyheptanoic acid.

Molecular Properties

Compound Name(2S,3S,4S,5S,6S)-2,3,4,5,6,7-hexahydroxyheptanoic acid
PubChem CID3084118
Molecular FormulaC7H14O8
Molecular Weight226.18 g/mol
Exact Mass226.07
IUPAC Name(2S,3S,4S,5S,6S)-2,3,4,5,6,7-hexahydroxyheptanoic acid
SMILESO=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO
InChIInChI=1S/C7H14O8/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15/h2-6,8-13H,1H2,(H,14,15)/t2-,3-,4-,5-,6-/m0/s1
InChIKeyKWMLJOLKUYYJFJ-RUTHBDMASA-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

CID 131846607
CID 131846607
(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
CID 170920240
CID 170920240
CID 131881609
CID 131881609
2,3,4,5,6-pentahydroxyhexanoic acid;samarium
CID 174356569
(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
azane;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)
CID 175905684
pentacosazinc;tridecakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)
CID 173246066

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S,6S)-2,3,4,5,6,7-hexahydroxyheptanoic acid?
The IUPAC name of (2S,3S,4S,5S,6S)-2,3,4,5,6,7-hexahydroxyheptanoic acid (CID 3084118) is (2S,3S,4S,5S,6S)-2,3,4,5,6,7-hexahydroxyheptanoic acid.
What is the SMILES notation for (2S,3S,4S,5S,6S)-2,3,4,5,6,7-hexahydroxyheptanoic acid?
The canonical SMILES for (2S,3S,4S,5S,6S)-2,3,4,5,6,7-hexahydroxyheptanoic acid is O=C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO.
What is the InChIKey of (2S,3S,4S,5S,6S)-2,3,4,5,6,7-hexahydroxyheptanoic acid?
The InChIKey is KWMLJOLKUYYJFJ-RUTHBDMASA-N. The full InChI is InChI=1S/C7H14O8/c8-1-2(9)3(10)4(11)5(12)6(13)7(14)15/h2-6,8-13H,1H2,(H,14,15)/t2-,3-,4-,5-,6-/m0/s1.
What are the key properties of (2S,3S,4S,5S,6S)-2,3,4,5,6,7-hexahydroxyheptanoic acid?
(2S,3S,4S,5S,6S)-2,3,4,5,6,7-hexahydroxyheptanoic 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,5S,6S)-2,3,4,5,6,7-hexahydroxyheptanoic acid is sourced from PubChem (CID 3084118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).