2,3,4-trihydroxy-1-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butan-1-one

C10H18O9 — CID 174939812

IUPAC2,3,4-trihydroxy-1-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butan-1-one
SMILESO=C(C(O)C(O)CO)C1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C10H18O9/c11-1-3(13)5(14)8(17)10-9(18)7(16)6(15)4(2-12)19-10/h3-7,9-16,18H,1-2H2/t3?,4-,5?,6-,7+,9+,10?/m1/s1
InChIKeyHJPZNZDXMLJDCK-YTXPILQGSA-N
MW282.25 g/mol
LogP-4.89
Rot. Bonds5

About 2,3,4-trihydroxy-1-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butan-1-one

2,3,4-trihydroxy-1-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butan-1-one (PubChem CID 174939812) has the molecular formula C10H18O9 and a molecular weight of 282.25 g/mol. Its IUPAC name is 2,3,4-trihydroxy-1-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butan-1-one.

Molecular Properties

Compound Name2,3,4-trihydroxy-1-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butan-1-one
PubChem CID174939812
Molecular FormulaC10H18O9
Molecular Weight282.25 g/mol
Exact Mass282.10
IUPAC Name2,3,4-trihydroxy-1-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butan-1-one
SMILESO=C(C(O)C(O)CO)C1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C10H18O9/c11-1-3(13)5(14)8(17)10-9(18)7(16)6(15)4(2-12)19-10/h3-7,9-16,18H,1-2H2/t3?,4-,5?,6-,7+,9+,10?/m1/s1
InChIKeyHJPZNZDXMLJDCK-YTXPILQGSA-N
XLogP-4.89
TPSA167.91 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.25
LogP ≤ 5-4.89
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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Related Compounds

(2R,3R,4R)-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,3,4,5-tetrahydroxypentan-1-one
CID 69295078
(2R,3S,4R,5R)-2,3,4,5-tetrahydroxy-1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexan-1-one
CID 91124474
N-[(2S,3R)-1,3-dihydroxy-4-oxo-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butan-2-yl]acetamide
CID 139821035
(2R,3R,4R)-1-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-2,3,4,5-tetrahydroxypentan-1-one
CID 142629035
(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylic acid
CID 175420353
[6-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate
CID 175427199
(2R,3S,4R)-2,3,4,5-tetrahydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]pentan-1-one
CID 91216486
(2S,3S,4S,5R)-2,3,4,5,6-pentahydroxy-1-[(3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexan-1-one
CID 141038999
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxy-1-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]hexan-1-one
CID 54235326
sodium (3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate
CID 175921986
(3R,4S,5R)-3,4,5,6-tetrahydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one
CID 70270897
(3S,4R)-3,4,5,6-tetrahydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one
CID 54118793

Frequently Asked Questions

What is the IUPAC name of 2,3,4-trihydroxy-1-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butan-1-one?
The IUPAC name of 2,3,4-trihydroxy-1-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butan-1-one (CID 174939812) is 2,3,4-trihydroxy-1-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butan-1-one.
What is the SMILES notation for 2,3,4-trihydroxy-1-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butan-1-one?
The canonical SMILES for 2,3,4-trihydroxy-1-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butan-1-one is O=C(C(O)C(O)CO)C1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of 2,3,4-trihydroxy-1-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butan-1-one?
The InChIKey is HJPZNZDXMLJDCK-YTXPILQGSA-N. The full InChI is InChI=1S/C10H18O9/c11-1-3(13)5(14)8(17)10-9(18)7(16)6(15)4(2-12)19-10/h3-7,9-16,18H,1-2H2/t3?,4-,5?,6-,7+,9+,10?/m1/s1.
What are the key properties of 2,3,4-trihydroxy-1-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butan-1-one?
2,3,4-trihydroxy-1-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butan-1-one has a molecular weight of 282.25 g/mol, XLogP of -4.89, 5 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trihydroxy-1-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butan-1-one is sourced from PubChem (CID 174939812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).