(2S,4R)-1,2,5-trihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentan-3-one

C10H18O9 — CID 57180140

IUPAC(2S,4R)-1,2,5-trihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentan-3-one
SMILESO=C([C@@H](O)CO)[C@@H](CO)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C10H18O9/c11-1-4(13)7(15)6(2-12)19-10-9(17)8(16)5(14)3-18-10/h4-6,8-14,16-17H,1-3H2/t4-,5+,6+,8-,9+,10-/m0/s1
InChIKeyMJCJSNZJMDZTTF-SBTMBTMUSA-N
MW282.25 g/mol
LogP-4.27
Rot. Bonds6

About (2S,4R)-1,2,5-trihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentan-3-one

(2S,4R)-1,2,5-trihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentan-3-one (PubChem CID 57180140) has the molecular formula C10H18O9 and a molecular weight of 282.25 g/mol. Its IUPAC name is (2S,4R)-1,2,5-trihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentan-3-one.

Molecular Properties

Compound Name(2S,4R)-1,2,5-trihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentan-3-one
PubChem CID57180140
Molecular FormulaC10H18O9
Molecular Weight282.25 g/mol
Exact Mass282.10
IUPAC Name(2S,4R)-1,2,5-trihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentan-3-one
SMILESO=C([C@@H](O)CO)[C@@H](CO)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C10H18O9/c11-1-4(13)7(15)6(2-12)19-10-9(17)8(16)5(14)3-18-10/h4-6,8-14,16-17H,1-3H2/t4-,5+,6+,8-,9+,10-/m0/s1
InChIKeyMJCJSNZJMDZTTF-SBTMBTMUSA-N
XLogP-4.27
TPSA156.91 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.25
LogP ≤ 5-4.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Related Compounds

Turanose
CID 5460935
Xylobiose
CID 160873
Palatinose
CID 83686
Leucrose
CID 165577
2-O-alpha-mannosyl-D-glycerate
CID 5460194
Trehalulose
CID 162104
3-Ketosucrose
CID 440773
3-hydroxy-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
CID 443262
D-Fructose, 4-O-b-D-galactopyranosyl-
CID 3037557
1,4,5,6-Tetrahydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one
CID 219660
Maltulose
CID 87177
2(alpha-D-Mannosyl)-D-glycerate
CID 46878394

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1,2,5-trihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentan-3-one?
The IUPAC name of (2S,4R)-1,2,5-trihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentan-3-one (CID 57180140) is (2S,4R)-1,2,5-trihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentan-3-one.
What is the SMILES notation for (2S,4R)-1,2,5-trihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentan-3-one?
The canonical SMILES for (2S,4R)-1,2,5-trihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentan-3-one is O=C([C@@H](O)CO)[C@@H](CO)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,4R)-1,2,5-trihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentan-3-one?
The InChIKey is MJCJSNZJMDZTTF-SBTMBTMUSA-N. The full InChI is InChI=1S/C10H18O9/c11-1-4(13)7(15)6(2-12)19-10-9(17)8(16)5(14)3-18-10/h4-6,8-14,16-17H,1-3H2/t4-,5+,6+,8-,9+,10-/m0/s1.
What are the key properties of (2S,4R)-1,2,5-trihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentan-3-one?
(2S,4R)-1,2,5-trihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentan-3-one has a molecular weight of 282.25 g/mol, XLogP of -4.27, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1,2,5-trihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentan-3-one is sourced from PubChem (CID 57180140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).