(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexan-1-one

C12H22O11 — CID 18654347

IUPAC(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexan-1-one
SMILESO=C(C1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C12H22O11/c13-1-3(15)5(16)7(18)9(20)11(22)12-10(21)8(19)6(17)4(2-14)23-12/h3-10,12-21H,1-2H2/t3-,4-,5-,6+,7+,8+,9+,10-,12?/m1/s1
InChIKeyVZQZXAJWZUSYHU-WXZLILOSSA-N
MW342.30 g/mol
LogP-6.17
Rot. Bonds7

About (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexan-1-one

(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexan-1-one (PubChem CID 18654347) has the molecular formula C12H22O11 and a molecular weight of 342.30 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexan-1-one.

Molecular Properties

Compound Name(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexan-1-one
PubChem CID18654347
Molecular FormulaC12H22O11
Molecular Weight342.30 g/mol
Exact Mass342.12
IUPAC Name(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexan-1-one
SMILESO=C(C1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C12H22O11/c13-1-3(15)5(16)7(18)9(20)11(22)12-10(21)8(19)6(17)4(2-14)23-12/h3-10,12-21H,1-2H2/t3-,4-,5-,6+,7+,8+,9+,10-,12?/m1/s1
InChIKeyVZQZXAJWZUSYHU-WXZLILOSSA-N
XLogP-6.17
TPSA208.37 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500342.30
LogP ≤ 5-6.17
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Analyze (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexan-1-one?
The IUPAC name of (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexan-1-one (CID 18654347) is (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexan-1-one.
What is the SMILES notation for (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexan-1-one?
The canonical SMILES for (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexan-1-one is O=C(C1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexan-1-one?
The InChIKey is VZQZXAJWZUSYHU-WXZLILOSSA-N. The full InChI is InChI=1S/C12H22O11/c13-1-3(15)5(16)7(18)9(20)11(22)12-10(21)8(19)6(17)4(2-14)23-12/h3-10,12-21H,1-2H2/t3-,4-,5-,6+,7+,8+,9+,10-,12?/m1/s1.
What are the key properties of (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexan-1-one?
(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexan-1-one has a molecular weight of 342.30 g/mol, XLogP of -6.17, 7 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hexan-1-one is sourced from PubChem (CID 18654347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).