(2S,4S,5R)-2-[[(2S)-3-hydroxy-6-(hydroxymethyl)-2-methyl-3,6-dihydro-2H-pyran-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C13H22O9 — CID 59574093

IUPAC(2S,4S,5R)-2-[[(2S)-3-hydroxy-6-(hydroxymethyl)-2-methyl-3,6-dihydro-2H-pyran-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC[C@@H]1OC(CO)C=C(O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O)C1O
InChIInChI=1S/C13H22O9/c1-5-9(16)7(2-6(3-14)20-5)21-13-12(19)11(18)10(17)8(4-15)22-13/h2,5-6,8-19H,3-4H2,1H3/t5-,6?,8?,9?,10-,11-,12?,13+/m0/s1
InChIKeyKRPKFJBSKUOOIN-FOYGVOHOSA-N
MW322.31 g/mol
LogP-3.17
Rot. Bonds4

About (2S,4S,5R)-2-[[(2S)-3-hydroxy-6-(hydroxymethyl)-2-methyl-3,6-dihydro-2H-pyran-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,4S,5R)-2-[[(2S)-3-hydroxy-6-(hydroxymethyl)-2-methyl-3,6-dihydro-2H-pyran-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 59574093) has the molecular formula C13H22O9 and a molecular weight of 322.31 g/mol. Its IUPAC name is (2S,4S,5R)-2-[[(2S)-3-hydroxy-6-(hydroxymethyl)-2-methyl-3,6-dihydro-2H-pyran-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,4S,5R)-2-[[(2S)-3-hydroxy-6-(hydroxymethyl)-2-methyl-3,6-dihydro-2H-pyran-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID59574093
Molecular FormulaC13H22O9
Molecular Weight322.31 g/mol
Exact Mass322.13
IUPAC Name(2S,4S,5R)-2-[[(2S)-3-hydroxy-6-(hydroxymethyl)-2-methyl-3,6-dihydro-2H-pyran-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC[C@@H]1OC(CO)C=C(O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O)C1O
InChIInChI=1S/C13H22O9/c1-5-9(16)7(2-6(3-14)20-5)21-13-12(19)11(18)10(17)8(4-15)22-13/h2,5-6,8-19H,3-4H2,1H3/t5-,6?,8?,9?,10-,11-,12?,13+/m0/s1
InChIKeyKRPKFJBSKUOOIN-FOYGVOHOSA-N
XLogP-3.17
TPSA149.07 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.31
LogP ≤ 5-3.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze (2S,4S,5R)-2-[[(2S)-3-hydroxy-6-(hydroxymethyl)-2-methyl-3,6-dihydro-2H-pyran-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-2-[[(2S)-3-hydroxy-6-(hydroxymethyl)-2-methyl-3,6-dihydro-2H-pyran-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,4S,5R)-2-[[(2S)-3-hydroxy-6-(hydroxymethyl)-2-methyl-3,6-dihydro-2H-pyran-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 59574093) is (2S,4S,5R)-2-[[(2S)-3-hydroxy-6-(hydroxymethyl)-2-methyl-3,6-dihydro-2H-pyran-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,4S,5R)-2-[[(2S)-3-hydroxy-6-(hydroxymethyl)-2-methyl-3,6-dihydro-2H-pyran-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,4S,5R)-2-[[(2S)-3-hydroxy-6-(hydroxymethyl)-2-methyl-3,6-dihydro-2H-pyran-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is C[C@@H]1OC(CO)C=C(O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2O)C1O.
What is the InChIKey of (2S,4S,5R)-2-[[(2S)-3-hydroxy-6-(hydroxymethyl)-2-methyl-3,6-dihydro-2H-pyran-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is KRPKFJBSKUOOIN-FOYGVOHOSA-N. The full InChI is InChI=1S/C13H22O9/c1-5-9(16)7(2-6(3-14)20-5)21-13-12(19)11(18)10(17)8(4-15)22-13/h2,5-6,8-19H,3-4H2,1H3/t5-,6?,8?,9?,10-,11-,12?,13+/m0/s1.
What are the key properties of (2S,4S,5R)-2-[[(2S)-3-hydroxy-6-(hydroxymethyl)-2-methyl-3,6-dihydro-2H-pyran-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,4S,5R)-2-[[(2S)-3-hydroxy-6-(hydroxymethyl)-2-methyl-3,6-dihydro-2H-pyran-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 322.31 g/mol, XLogP of -3.17, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-2-[[(2S)-3-hydroxy-6-(hydroxymethyl)-2-methyl-3,6-dihydro-2H-pyran-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 59574093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).