(2S,3S,5S)-5-[(1R,2S)-1-[(3S)-1,3-dihydroxybutan-2-yl]oxy-2,3-dihydroxypropoxy]-6-(hydroxymethyl)-2-methyloxane-3,4-diol

C14H28O10 — CID 129095439

IUPAC(2S,3S,5S)-5-[(1R,2S)-1-[(3S)-1,3-dihydroxybutan-2-yl]oxy-2,3-dihydroxypropoxy]-6-(hydroxymethyl)-2-methyloxane-3,4-diol
SMILESC[C@H](O)C(CO)OC(O[C@@H]1C(CO)O[C@@H](C)[C@@H](O)C1O)[C@@H](O)CO
InChIInChI=1S/C14H28O10/c1-6(18)9(4-16)23-14(8(19)3-15)24-13-10(5-17)22-7(2)11(20)12(13)21/h6-21H,3-5H2,1-2H3/t6-,7-,8-,9?,10?,11+,12?,13+,14?/m0/s1
InChIKeyXKVDVJWSFOVXGL-QIGCLVOMSA-N
MW356.37 g/mol
LogP-3.69
Rot. Bonds9

About (2S,3S,5S)-5-[(1R,2S)-1-[(3S)-1,3-dihydroxybutan-2-yl]oxy-2,3-dihydroxypropoxy]-6-(hydroxymethyl)-2-methyloxane-3,4-diol

(2S,3S,5S)-5-[(1R,2S)-1-[(3S)-1,3-dihydroxybutan-2-yl]oxy-2,3-dihydroxypropoxy]-6-(hydroxymethyl)-2-methyloxane-3,4-diol (PubChem CID 129095439) has the molecular formula C14H28O10 and a molecular weight of 356.37 g/mol. Its IUPAC name is (2S,3S,5S)-5-[(1R,2S)-1-[(3S)-1,3-dihydroxybutan-2-yl]oxy-2,3-dihydroxypropoxy]-6-(hydroxymethyl)-2-methyloxane-3,4-diol.

Molecular Properties

Compound Name(2S,3S,5S)-5-[(1R,2S)-1-[(3S)-1,3-dihydroxybutan-2-yl]oxy-2,3-dihydroxypropoxy]-6-(hydroxymethyl)-2-methyloxane-3,4-diol
PubChem CID129095439
Molecular FormulaC14H28O10
Molecular Weight356.37 g/mol
Exact Mass356.17
IUPAC Name(2S,3S,5S)-5-[(1R,2S)-1-[(3S)-1,3-dihydroxybutan-2-yl]oxy-2,3-dihydroxypropoxy]-6-(hydroxymethyl)-2-methyloxane-3,4-diol
SMILESC[C@H](O)C(CO)OC(O[C@@H]1C(CO)O[C@@H](C)[C@@H](O)C1O)[C@@H](O)CO
InChIInChI=1S/C14H28O10/c1-6(18)9(4-16)23-14(8(19)3-15)24-13-10(5-17)22-7(2)11(20)12(13)21/h6-21H,3-5H2,1-2H3/t6-,7-,8-,9?,10?,11+,12?,13+,14?/m0/s1
InChIKeyXKVDVJWSFOVXGL-QIGCLVOMSA-N
XLogP-3.69
TPSA169.30 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.37
LogP ≤ 5-3.69
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S,3S,5S)-5-[(1R,2S)-1-[(3S)-1,3-dihydroxybutan-2-yl]oxy-2,3-dihydroxypropoxy]-6-(hydroxymethyl)-2-methyloxane-3,4-diol with MolForge

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Related Compounds

(2S,5S)-5-[(2R,5S)-5-[(1R,2S)-1-[(3S)-1,3-dihydroxybutan-2-yl]oxy-2,3-dihydroxypropoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-2-methyloxane-3,4-diol
CID 129095443
5-[(2S)-2,3-dihydroxy-1-[(3R)-3-hydroxy-1-sulfanylbutan-2-yl]oxypropoxy]-6-(hydroxymethyl)-2-methyloxane-3,4-diol
CID 174070967
(5S,6S)-6-(hydroxymethyl)-5-[(1S,2S)-2-hydroxy-1-[(3R)-1,3,4-trihydroxybutan-2-yl]oxypropoxy]oxane-2,3,4-triol
CID 90347071
(2S,3R,5S)-2-[(3S)-2-[(1S,2R)-2,3-dihydroxy-1-[(3S,5S,6S)-4-hydroxy-6-[(3S,5S,6S)-4-hydroxy-2-(hydroxymethyl)-5,6-dimethyloxan-3-yl]oxy-2-(hydroxymethyl)-5-methyloxan-3-yl]oxypropoxy]-3-hydroxybutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 129200217
(2R,4R)-5-acetamido-2-[(2S)-3-[(3R)-1,3-dihydroxybutan-2-yl]oxy-3-[4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-2-hydroxypropoxy]-6-[(2S)-2,3-dihydroxypropyl]-4-hydroxyoxane-2-carboxylic acid
CID 174346344
N-[(2S,3S,5S)-5-[(2S,3S,5S)-3-acetamido-5-[(1S,2R)-3-[(2S,5S,6R)-3-[(2S,3S,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-[(3S)-1,3-dihydroxybutan-2-yl]oxy-2-hydroxypropoxy]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]acetamide
CID 130233707
N-[5-[1-[(3R)-1,3-dihydroxybutan-2-yl]oxy-2,2-dihydroxyethoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-N,2,3,3-tetrahydroxyprop-2-enamide
CID 144594634
(2R,3R,5S)-6-(hydroxymethyl)-5-methoxy-2-methyloxane-3,4-diol
CID 149339632
(4R,5S)-6-(hydroxymethyl)-5-methoxy-2-methyloxane-3,4-diol
CID 122579164
(2R,4R,5R)-6-(hydroxymethyl)-5-methoxy-2-methyloxane-3,4-diol;bis((2R,4R,5S)-6-(hydroxymethyl)-5-methoxy-2-methyloxane-3,4-diol);methane
CID 160896392
(2R)-6-(hydroxymethyl)-2-methyl-5-methylsulfanyloxyoxane-3,4-diol
CID 134571167
2-[3-(hydroxymethyl)oxiran-2-yl]oxybutane-1,3-diol
CID 176977365

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5S)-5-[(1R,2S)-1-[(3S)-1,3-dihydroxybutan-2-yl]oxy-2,3-dihydroxypropoxy]-6-(hydroxymethyl)-2-methyloxane-3,4-diol?
The IUPAC name of (2S,3S,5S)-5-[(1R,2S)-1-[(3S)-1,3-dihydroxybutan-2-yl]oxy-2,3-dihydroxypropoxy]-6-(hydroxymethyl)-2-methyloxane-3,4-diol (CID 129095439) is (2S,3S,5S)-5-[(1R,2S)-1-[(3S)-1,3-dihydroxybutan-2-yl]oxy-2,3-dihydroxypropoxy]-6-(hydroxymethyl)-2-methyloxane-3,4-diol.
What is the SMILES notation for (2S,3S,5S)-5-[(1R,2S)-1-[(3S)-1,3-dihydroxybutan-2-yl]oxy-2,3-dihydroxypropoxy]-6-(hydroxymethyl)-2-methyloxane-3,4-diol?
The canonical SMILES for (2S,3S,5S)-5-[(1R,2S)-1-[(3S)-1,3-dihydroxybutan-2-yl]oxy-2,3-dihydroxypropoxy]-6-(hydroxymethyl)-2-methyloxane-3,4-diol is C[C@H](O)C(CO)OC(O[C@@H]1C(CO)O[C@@H](C)[C@@H](O)C1O)[C@@H](O)CO.
What is the InChIKey of (2S,3S,5S)-5-[(1R,2S)-1-[(3S)-1,3-dihydroxybutan-2-yl]oxy-2,3-dihydroxypropoxy]-6-(hydroxymethyl)-2-methyloxane-3,4-diol?
The InChIKey is XKVDVJWSFOVXGL-QIGCLVOMSA-N. The full InChI is InChI=1S/C14H28O10/c1-6(18)9(4-16)23-14(8(19)3-15)24-13-10(5-17)22-7(2)11(20)12(13)21/h6-21H,3-5H2,1-2H3/t6-,7-,8-,9?,10?,11+,12?,13+,14?/m0/s1.
What are the key properties of (2S,3S,5S)-5-[(1R,2S)-1-[(3S)-1,3-dihydroxybutan-2-yl]oxy-2,3-dihydroxypropoxy]-6-(hydroxymethyl)-2-methyloxane-3,4-diol?
(2S,3S,5S)-5-[(1R,2S)-1-[(3S)-1,3-dihydroxybutan-2-yl]oxy-2,3-dihydroxypropoxy]-6-(hydroxymethyl)-2-methyloxane-3,4-diol has a molecular weight of 356.37 g/mol, XLogP of -3.69, 9 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5S)-5-[(1R,2S)-1-[(3S)-1,3-dihydroxybutan-2-yl]oxy-2,3-dihydroxypropoxy]-6-(hydroxymethyl)-2-methyloxane-3,4-diol is sourced from PubChem (CID 129095439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).