2,3,4,5,6-pentahydroxy-1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]hexan-1-one

C11H20O9 — CID 174293801

IUPAC2,3,4,5,6-pentahydroxy-1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]hexan-1-one
SMILESO=C(C1C[C@H](O)[C@@H](CO)O1)C(O)C(O)C(O)C(O)CO
InChIInChI=1S/C11H20O9/c12-2-5(15)8(16)10(18)11(19)9(17)6-1-4(14)7(3-13)20-6/h4-8,10-16,18-19H,1-3H2/t4-,5?,6?,7+,8?,10?,11?/m0/s1
InChIKeyOQRZCMFPRIPQHK-OBQPVWGXSA-N
MW296.27 g/mol
LogP-4.50
Rot. Bonds7

About 2,3,4,5,6-pentahydroxy-1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]hexan-1-one

2,3,4,5,6-pentahydroxy-1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]hexan-1-one (PubChem CID 174293801) has the molecular formula C11H20O9 and a molecular weight of 296.27 g/mol. Its IUPAC name is 2,3,4,5,6-pentahydroxy-1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]hexan-1-one.

Molecular Properties

Compound Name2,3,4,5,6-pentahydroxy-1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]hexan-1-one
PubChem CID174293801
Molecular FormulaC11H20O9
Molecular Weight296.27 g/mol
Exact Mass296.11
IUPAC Name2,3,4,5,6-pentahydroxy-1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]hexan-1-one
SMILESO=C(C1C[C@H](O)[C@@H](CO)O1)C(O)C(O)C(O)C(O)CO
InChIInChI=1S/C11H20O9/c12-2-5(15)8(16)10(18)11(19)9(17)6-1-4(14)7(3-13)20-6/h4-8,10-16,18-19H,1-3H2/t4-,5?,6?,7+,8?,10?,11?/m0/s1
InChIKeyOQRZCMFPRIPQHK-OBQPVWGXSA-N
XLogP-4.50
TPSA167.91 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.27
LogP ≤ 5-4.50
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze 2,3,4,5,6-pentahydroxy-1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]hexan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolane-2-carboxylic acid
CID 101368145
(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
[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 174775232
(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
(1S)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]ethane-1,2-diol
CID 122215869
(3S,4R,5S,6S)-3,4,5,6,7-pentahydroxyheptan-2-one
CID 122415477
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanoyl chloride
CID 88726759
(2S,3S,4S,5S)-4-[(2R,3S,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-ethyl-2,3,5,6-tetrahydroxyhexanamide
CID 138649627
(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
3,4,5,6,7,8-hexahydroxyoctan-2-one
CID 88547731
3,4,5,6,7-pentahydroxyheptan-2-one;hydrate
CID 174796405
2,3,4-trihydroxy-1-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butan-1-one
CID 174939812

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentahydroxy-1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]hexan-1-one?
The IUPAC name of 2,3,4,5,6-pentahydroxy-1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]hexan-1-one (CID 174293801) is 2,3,4,5,6-pentahydroxy-1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]hexan-1-one.
What is the SMILES notation for 2,3,4,5,6-pentahydroxy-1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]hexan-1-one?
The canonical SMILES for 2,3,4,5,6-pentahydroxy-1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]hexan-1-one is O=C(C1C[C@H](O)[C@@H](CO)O1)C(O)C(O)C(O)C(O)CO.
What is the InChIKey of 2,3,4,5,6-pentahydroxy-1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]hexan-1-one?
The InChIKey is OQRZCMFPRIPQHK-OBQPVWGXSA-N. The full InChI is InChI=1S/C11H20O9/c12-2-5(15)8(16)10(18)11(19)9(17)6-1-4(14)7(3-13)20-6/h4-8,10-16,18-19H,1-3H2/t4-,5?,6?,7+,8?,10?,11?/m0/s1.
What are the key properties of 2,3,4,5,6-pentahydroxy-1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]hexan-1-one?
2,3,4,5,6-pentahydroxy-1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]hexan-1-one has a molecular weight of 296.27 g/mol, XLogP of -4.50, 7 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentahydroxy-1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]hexan-1-one is sourced from PubChem (CID 174293801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).