3-[[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]-2-hydroxypropanoic acid

C15H26O14 — CID 54458813

IUPAC3-[[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]-2-hydroxypropanoic acid
SMILESO=C(O)C(O)COC[C@@]1(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H26O14/c16-1-6-8(19)10(21)11(22)14(27-6)29-15(4-26-3-5(18)13(24)25)12(23)9(20)7(2-17)28-15/h5-12,14,16-23H,1-4H2,(H,24,25)/t5?,6-,7-,8-,9-,10+,11-,12+,14-,15+/m1/s1
InChIKeyXADKACAKNLNFCK-VCQDCMKCSA-N
MW430.36 g/mol
LogP-5.93
Rot. Bonds9

About 3-[[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]-2-hydroxypropanoic acid

3-[[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]-2-hydroxypropanoic acid (PubChem CID 54458813) has the molecular formula C15H26O14 and a molecular weight of 430.36 g/mol. Its IUPAC name is 3-[[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name3-[[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]-2-hydroxypropanoic acid
PubChem CID54458813
Molecular FormulaC15H26O14
Molecular Weight430.36 g/mol
Exact Mass430.13
IUPAC Name3-[[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]-2-hydroxypropanoic acid
SMILESO=C(O)C(O)COC[C@@]1(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H26O14/c16-1-6-8(19)10(21)11(22)14(27-6)29-15(4-26-3-5(18)13(24)25)12(23)9(20)7(2-17)28-15/h5-12,14,16-23H,1-4H2,(H,24,25)/t5?,6-,7-,8-,9-,10+,11-,12+,14-,15+/m1/s1
InChIKeyXADKACAKNLNFCK-VCQDCMKCSA-N
XLogP-5.93
TPSA236.06 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500430.36
LogP ≤ 5-5.93
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Analyze 3-[[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]-2-hydroxypropanoic acid with MolForge

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Related Compounds

Lactobionic Acid
CID 7314
Palatinose
CID 83686
Kinsenoside
CID 10422896
3-Hydroxy-4-butanolide
CID 72569818
2-O-(6-Phospho-alpha-mannosyl)-D-glycerate
CID 24892815
Lactobionate
CID 40479693
Leucrose
CID 165577
2-O-alpha-mannosyl-D-glycerate
CID 5460194
Goodyeroside A
CID 10445498
ascaroside C3
CID 44202063
Maltobionic acid
CID 3036723
3-Ketosucrose
CID 440773

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]-2-hydroxypropanoic acid?
The IUPAC name of 3-[[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]-2-hydroxypropanoic acid (CID 54458813) is 3-[[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]-2-hydroxypropanoic acid.
What is the SMILES notation for 3-[[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]-2-hydroxypropanoic acid?
The canonical SMILES for 3-[[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]-2-hydroxypropanoic acid is O=C(O)C(O)COC[C@@]1(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of 3-[[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]-2-hydroxypropanoic acid?
The InChIKey is XADKACAKNLNFCK-VCQDCMKCSA-N. The full InChI is InChI=1S/C15H26O14/c16-1-6-8(19)10(21)11(22)14(27-6)29-15(4-26-3-5(18)13(24)25)12(23)9(20)7(2-17)28-15/h5-12,14,16-23H,1-4H2,(H,24,25)/t5?,6-,7-,8-,9-,10+,11-,12+,14-,15+/m1/s1.
What are the key properties of 3-[[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]-2-hydroxypropanoic acid?
3-[[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]-2-hydroxypropanoic acid has a molecular weight of 430.36 g/mol, XLogP of -5.93, 9 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]-2-hydroxypropanoic acid is sourced from PubChem (CID 54458813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).