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

C10H18O9 — CID 91275479

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

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

(3S,4S)-1,4,5-trihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentan-2-one (PubChem CID 91275479) has the molecular formula C10H18O9 and a molecular weight of 282.25 g/mol. Its IUPAC name is (3S,4S)-1,4,5-trihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentan-2-one.

Molecular Properties

Compound Name(3S,4S)-1,4,5-trihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentan-2-one
PubChem CID91275479
Molecular FormulaC10H18O9
Molecular Weight282.25 g/mol
Exact Mass282.10
IUPAC Name(3S,4S)-1,4,5-trihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentan-2-one
SMILESO=C(CO)[C@@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)CO
InChIInChI=1S/C10H18O9/c11-1-4(13)9(5(14)2-12)19-10-8(17)7(16)6(15)3-18-10/h4,6-13,15-17H,1-3H2/t4-,6+,7-,8+,9-,10-/m0/s1
InChIKeyTXHDINWQPJGNGC-MNVHZIEBSA-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
Gaxilose
CID 3082054
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

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1,4,5-trihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentan-2-one?
The IUPAC name of (3S,4S)-1,4,5-trihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentan-2-one (CID 91275479) is (3S,4S)-1,4,5-trihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentan-2-one.
What is the SMILES notation for (3S,4S)-1,4,5-trihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentan-2-one?
The canonical SMILES for (3S,4S)-1,4,5-trihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentan-2-one is O=C(CO)[C@@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)CO.
What is the InChIKey of (3S,4S)-1,4,5-trihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentan-2-one?
The InChIKey is TXHDINWQPJGNGC-MNVHZIEBSA-N. The full InChI is InChI=1S/C10H18O9/c11-1-4(13)9(5(14)2-12)19-10-8(17)7(16)6(15)3-18-10/h4,6-13,15-17H,1-3H2/t4-,6+,7-,8+,9-,10-/m0/s1.
What are the key properties of (3S,4S)-1,4,5-trihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentan-2-one?
(3S,4S)-1,4,5-trihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentan-2-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 (3S,4S)-1,4,5-trihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentan-2-one is sourced from PubChem (CID 91275479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).