(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5S,6R)-5-(2,3-dihydroxy-3-methylbutoxy)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C17H32O13 — CID 86342261

IUPAC(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5S,6R)-5-(2,3-dihydroxy-3-methylbutoxy)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(C)(O)C(O)CO[C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@@H]1CO
InChIInChI=1S/C17H32O13/c1-17(2,26)8(20)5-27-14-7(4-19)29-16(13(25)11(14)23)30-15-12(24)10(22)9(21)6(3-18)28-15/h6-16,18-26H,3-5H2,1-2H3/t6-,7-,8?,9-,10+,11-,12-,13-,14-,15-,16-/m1/s1
InChIKeyJQXMCRHNXBMTMR-AOTIWLIOSA-N
MW444.43 g/mol
LogP-5.24
Rot. Bonds8

About (2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5S,6R)-5-(2,3-dihydroxy-3-methylbutoxy)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5S,6R)-5-(2,3-dihydroxy-3-methylbutoxy)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 86342261) has the molecular formula C17H32O13 and a molecular weight of 444.43 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5S,6R)-5-(2,3-dihydroxy-3-methylbutoxy)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5S,6R)-5-(2,3-dihydroxy-3-methylbutoxy)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID86342261
Molecular FormulaC17H32O13
Molecular Weight444.43 g/mol
Exact Mass444.18
IUPAC Name(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5S,6R)-5-(2,3-dihydroxy-3-methylbutoxy)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(C)(O)C(O)CO[C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@@H]1CO
InChIInChI=1S/C17H32O13/c1-17(2,26)8(20)5-27-14-7(4-19)29-16(13(25)11(14)23)30-15-12(24)10(22)9(21)6(3-18)28-15/h6-16,18-26H,3-5H2,1-2H3/t6-,7-,8?,9-,10+,11-,12-,13-,14-,15-,16-/m1/s1
InChIKeyJQXMCRHNXBMTMR-AOTIWLIOSA-N
XLogP-5.24
TPSA218.99 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500444.43
LogP ≤ 5-5.24
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Analyze (2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5S,6R)-5-(2,3-dihydroxy-3-methylbutoxy)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5S,6R)-5-(2,3-dihydroxy-3-methylbutoxy)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5S,6R)-5-(2,3-dihydroxy-3-methylbutoxy)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 86342261) is (2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5S,6R)-5-(2,3-dihydroxy-3-methylbutoxy)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5S,6R)-5-(2,3-dihydroxy-3-methylbutoxy)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5S,6R)-5-(2,3-dihydroxy-3-methylbutoxy)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is CC(C)(O)C(O)CO[C@H]1[C@H](O)[C@@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@@H]1CO.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5S,6R)-5-(2,3-dihydroxy-3-methylbutoxy)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is JQXMCRHNXBMTMR-AOTIWLIOSA-N. The full InChI is InChI=1S/C17H32O13/c1-17(2,26)8(20)5-27-14-7(4-19)29-16(13(25)11(14)23)30-15-12(24)10(22)9(21)6(3-18)28-15/h6-16,18-26H,3-5H2,1-2H3/t6-,7-,8?,9-,10+,11-,12-,13-,14-,15-,16-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5S,6R)-5-(2,3-dihydroxy-3-methylbutoxy)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5S,6R)-5-(2,3-dihydroxy-3-methylbutoxy)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 444.43 g/mol, XLogP of -5.24, 8 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[(2R,3R,4R,5S,6R)-5-(2,3-dihydroxy-3-methylbutoxy)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 86342261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).