methyl (2S,3R,4R)-2,3,4,5,6-pentahydroxyhexanoate

C7H14O7 — CID 122443560

IUPACmethyl (2S,3R,4R)-2,3,4,5,6-pentahydroxyhexanoate
SMILESCOC(=O)[C@@H](O)[C@H](O)[C@H](O)C(O)CO
InChIInChI=1S/C7H14O7/c1-14-7(13)6(12)5(11)4(10)3(9)2-8/h3-6,8-12H,2H2,1H3/t3?,4-,5-,6+/m1/s1
InChIKeyXKJLTJCYZRLXMM-SJLAOBFJSA-N
MW210.18 g/mol
LogP-3.40
Rot. Bonds5

About methyl (2S,3R,4R)-2,3,4,5,6-pentahydroxyhexanoate

methyl (2S,3R,4R)-2,3,4,5,6-pentahydroxyhexanoate (PubChem CID 122443560) has the molecular formula C7H14O7 and a molecular weight of 210.18 g/mol. Its IUPAC name is methyl (2S,3R,4R)-2,3,4,5,6-pentahydroxyhexanoate.

Molecular Properties

Compound Namemethyl (2S,3R,4R)-2,3,4,5,6-pentahydroxyhexanoate
PubChem CID122443560
Molecular FormulaC7H14O7
Molecular Weight210.18 g/mol
Exact Mass210.07
IUPAC Namemethyl (2S,3R,4R)-2,3,4,5,6-pentahydroxyhexanoate
SMILESCOC(=O)[C@@H](O)[C@H](O)[C@H](O)C(O)CO
InChIInChI=1S/C7H14O7/c1-14-7(13)6(12)5(11)4(10)3(9)2-8/h3-6,8-12H,2H2,1H3/t3?,4-,5-,6+/m1/s1
InChIKeyXKJLTJCYZRLXMM-SJLAOBFJSA-N
XLogP-3.40
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.18
LogP ≤ 5-3.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 174757733
ethyl (2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 54218813
ethyl (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 54218815
dihydroxy-methyl-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxyphosphanium
CID 87367328
ethyl (2R,3R,4R,5S,6R)-2,3,4,5,6,7-hexahydroxyheptanoate
CID 54186591
1-O-methyl 4-O-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (E)-but-2-enedioate
CID 175130372
sodium;hydride;[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 173465428
[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 90401514
[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxysulfonyl (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 174384269
2-aminoethyl 2,3,4,5,6-pentahydroxyhexanoate
CID 87421564
2-methylprop-2-enoyl (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 139489629
(3S,4R,5S,6S)-3,4,5,6,7-pentahydroxyheptan-2-one
CID 122415477

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,4R)-2,3,4,5,6-pentahydroxyhexanoate?
The IUPAC name of methyl (2S,3R,4R)-2,3,4,5,6-pentahydroxyhexanoate (CID 122443560) is methyl (2S,3R,4R)-2,3,4,5,6-pentahydroxyhexanoate.
What is the SMILES notation for methyl (2S,3R,4R)-2,3,4,5,6-pentahydroxyhexanoate?
The canonical SMILES for methyl (2S,3R,4R)-2,3,4,5,6-pentahydroxyhexanoate is COC(=O)[C@@H](O)[C@H](O)[C@H](O)C(O)CO.
What is the InChIKey of methyl (2S,3R,4R)-2,3,4,5,6-pentahydroxyhexanoate?
The InChIKey is XKJLTJCYZRLXMM-SJLAOBFJSA-N. The full InChI is InChI=1S/C7H14O7/c1-14-7(13)6(12)5(11)4(10)3(9)2-8/h3-6,8-12H,2H2,1H3/t3?,4-,5-,6+/m1/s1.
What are the key properties of methyl (2S,3R,4R)-2,3,4,5,6-pentahydroxyhexanoate?
methyl (2S,3R,4R)-2,3,4,5,6-pentahydroxyhexanoate has a molecular weight of 210.18 g/mol, XLogP of -3.40, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,4R)-2,3,4,5,6-pentahydroxyhexanoate is sourced from PubChem (CID 122443560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).