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

C12H20O9 — CID 71717827

IUPAC(2S,3S,4S,5R,6S)-2-[[(2S,3S,4R)-4-hydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@@H]1O[C@@H](O[C@H]2[C@H](O)C=CO[C@H]2CO)[C@@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H20O9/c13-3-6-8(16)9(17)10(18)12(20-6)21-11-5(15)1-2-19-7(11)4-14/h1-2,5-18H,3-4H2/t5-,6+,7+,8+,9+,10+,11+,12+/m1/s1
InChIKeyHNXRLRRQDUXQEE-ZWAUSMFZSA-N
MW308.28 g/mol
LogP-3.56
Rot. Bonds4

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

(2S,3S,4S,5R,6S)-2-[[(2S,3S,4R)-4-hydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 71717827) has the molecular formula C12H20O9 and a molecular weight of 308.28 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-2-[[(2S,3S,4R)-4-hydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-2-[[(2S,3S,4R)-4-hydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID71717827
Molecular FormulaC12H20O9
Molecular Weight308.28 g/mol
Exact Mass308.11
IUPAC Name(2S,3S,4S,5R,6S)-2-[[(2S,3S,4R)-4-hydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@@H]1O[C@@H](O[C@H]2[C@H](O)C=CO[C@H]2CO)[C@@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H20O9/c13-3-6-8(16)9(17)10(18)12(20-6)21-11-5(15)1-2-19-7(11)4-14/h1-2,5-18H,3-4H2/t5-,6+,7+,8+,9+,10+,11+,12+/m1/s1
InChIKeyHNXRLRRQDUXQEE-ZWAUSMFZSA-N
XLogP-3.56
TPSA149.07 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.28
LogP ≤ 5-3.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze (2S,3S,4S,5R,6S)-2-[[(2S,3S,4R)-4-hydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3-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,3S,4S,5R,6S)-2-[[(2S,3S,4R)-4-hydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3S,4S,5R,6S)-2-[[(2S,3S,4R)-4-hydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 71717827) is (2S,3S,4S,5R,6S)-2-[[(2S,3S,4R)-4-hydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3S,4S,5R,6S)-2-[[(2S,3S,4R)-4-hydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3S,4S,5R,6S)-2-[[(2S,3S,4R)-4-hydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@@H]1O[C@@H](O[C@H]2[C@H](O)C=CO[C@H]2CO)[C@@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4S,5R,6S)-2-[[(2S,3S,4R)-4-hydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is HNXRLRRQDUXQEE-ZWAUSMFZSA-N. The full InChI is InChI=1S/C12H20O9/c13-3-6-8(16)9(17)10(18)12(20-6)21-11-5(15)1-2-19-7(11)4-14/h1-2,5-18H,3-4H2/t5-,6+,7+,8+,9+,10+,11+,12+/m1/s1.
What are the key properties of (2S,3S,4S,5R,6S)-2-[[(2S,3S,4R)-4-hydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3S,4S,5R,6S)-2-[[(2S,3S,4R)-4-hydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 308.28 g/mol, XLogP of -3.56, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-2-[[(2S,3S,4R)-4-hydroxy-2-(hydroxymethyl)-3,4-dihydro-2H-pyran-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 71717827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).