(2S,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-2,3,4,5-tetrol

C12H22O11 — CID 57000816

IUPAC(2S,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-2,3,4,5-tetrol
SMILESOC[C@H]1O[C@H](O)[C@@](O)([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)10(22-3)12(21)9(19)6(16)4(2-14)23-11(12)20/h3-11,13-21H,1-2H2/t3-,4-,5-,6-,7+,8-,9+,10-,11+,12+/m1/s1
InChIKeyWPILASQWEXBWGC-KJLFPFIESA-N
MW342.30 g/mol
LogP-6.01
Rot. Bonds3

About (2S,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-2,3,4,5-tetrol

(2S,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-2,3,4,5-tetrol (PubChem CID 57000816) has the molecular formula C12H22O11 and a molecular weight of 342.30 g/mol. Its IUPAC name is (2S,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-2,3,4,5-tetrol.

Molecular Properties

Compound Name(2S,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-2,3,4,5-tetrol
PubChem CID57000816
Molecular FormulaC12H22O11
Molecular Weight342.30 g/mol
Exact Mass342.12
IUPAC Name(2S,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-2,3,4,5-tetrol
SMILESOC[C@H]1O[C@H](O)[C@@](O)([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)10(22-3)12(21)9(19)6(16)4(2-14)23-11(12)20/h3-11,13-21H,1-2H2/t3-,4-,5-,6-,7+,8-,9+,10-,11+,12+/m1/s1
InChIKeyWPILASQWEXBWGC-KJLFPFIESA-N
XLogP-6.01
TPSA200.53 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500342.30
LogP ≤ 5-6.01
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Analyze (2S,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-2,3,4,5-tetrol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-2,3,4,5-tetrol?
The IUPAC name of (2S,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-2,3,4,5-tetrol (CID 57000816) is (2S,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-2,3,4,5-tetrol.
What is the SMILES notation for (2S,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-2,3,4,5-tetrol?
The canonical SMILES for (2S,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-2,3,4,5-tetrol is OC[C@H]1O[C@H](O)[C@@](O)([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-2,3,4,5-tetrol?
The InChIKey is WPILASQWEXBWGC-KJLFPFIESA-N. The full InChI is InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)10(22-3)12(21)9(19)6(16)4(2-14)23-11(12)20/h3-11,13-21H,1-2H2/t3-,4-,5-,6-,7+,8-,9+,10-,11+,12+/m1/s1.
What are the key properties of (2S,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-2,3,4,5-tetrol?
(2S,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-2,3,4,5-tetrol has a molecular weight of 342.30 g/mol, XLogP of -6.01, 3 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S,6R)-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-2,3,4,5-tetrol is sourced from PubChem (CID 57000816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).