2-hydroxy-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetic acid

C8H14O8 — CID 134610723

IUPAC2-hydroxy-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetic acid
SMILESO=C(O)C(O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C8H14O8/c9-1-2-3(10)4(11)5(12)7(16-2)6(13)8(14)15/h2-7,9-13H,1H2,(H,14,15)/t2-,3-,4+,5+,6?,7+/m1/s1
InChIKeyPHAJLQZMIYTPTH-MGHXQANLSA-N
MW238.19 g/mol
LogP-3.73
Rot. Bonds3

About 2-hydroxy-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetic acid

2-hydroxy-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetic acid (PubChem CID 134610723) has the molecular formula C8H14O8 and a molecular weight of 238.19 g/mol. Its IUPAC name is 2-hydroxy-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetic acid.

Molecular Properties

Compound Name2-hydroxy-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetic acid
PubChem CID134610723
Molecular FormulaC8H14O8
Molecular Weight238.19 g/mol
Exact Mass238.07
IUPAC Name2-hydroxy-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetic acid
SMILESO=C(O)C(O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C8H14O8/c9-1-2-3(10)4(11)5(12)7(16-2)6(13)8(14)15/h2-7,9-13H,1H2,(H,14,15)/t2-,3-,4+,5+,6?,7+/m1/s1
InChIKeyPHAJLQZMIYTPTH-MGHXQANLSA-N
XLogP-3.73
TPSA147.68 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500238.19
LogP ≤ 5-3.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 2-hydroxy-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetic acid with MolForge

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Related Compounds

2-hydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 142588205
2-hydroxy-N-methyl-2-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 134517624
2-hydroxy-N-methyl-2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 122677392
ethyl 2-hydroxy-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetate
CID 134515281
(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-propan-2-yloxane-3,4,5-triol;(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-propan-2-yloxane-3,4,5-triol
CID 158253201
(3R,4S,5S,6R)-2-(difluoromethyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 58060781
(2R,3S,4S)-2-[(1R)-1-hydroxyethyl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 138667541
N-hexyl-2-hydroxy-2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 134517851
(2R,3R,4R,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;oxalic acid
CID 11572561
(2R,3S,5S,6R)-2,6-bis(hydroxymethyl)oxane-3,4,5-triol
CID 146048165
2,6-bis(hydroxymethyl)oxane-3,4,5-triol
CID 4670797
methyl 4-hydroxy-3-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoate
CID 166063465

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetic acid?
The IUPAC name of 2-hydroxy-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetic acid (CID 134610723) is 2-hydroxy-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetic acid.
What is the SMILES notation for 2-hydroxy-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetic acid?
The canonical SMILES for 2-hydroxy-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetic acid is O=C(O)C(O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of 2-hydroxy-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetic acid?
The InChIKey is PHAJLQZMIYTPTH-MGHXQANLSA-N. The full InChI is InChI=1S/C8H14O8/c9-1-2-3(10)4(11)5(12)7(16-2)6(13)8(14)15/h2-7,9-13H,1H2,(H,14,15)/t2-,3-,4+,5+,6?,7+/m1/s1.
What are the key properties of 2-hydroxy-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetic acid?
2-hydroxy-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetic acid has a molecular weight of 238.19 g/mol, XLogP of -3.73, 3 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]acetic acid is sourced from PubChem (CID 134610723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).