(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxo-6-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]hexanoic acid

C12H22O13 — CID 57190558

IUPAC(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxo-6-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]hexanoic acid
SMILESO=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C12H22O13/c13-1-3(14)5(16)6(17)4(15)2-25-12(24)10(21)8(19)7(18)9(20)11(22)23/h3-10,13-21H,1-2H2,(H,22,23)/t3-,4-,5-,6-,7+,8+,9+,10-/m1/s1
InChIKeyPYSCWQDLOIVAFW-OINLFPPZSA-N
MW374.30 g/mol
LogP-6.51
Rot. Bonds11

About (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxo-6-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]hexanoic acid

(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxo-6-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]hexanoic acid (PubChem CID 57190558) has the molecular formula C12H22O13 and a molecular weight of 374.30 g/mol. Its IUPAC name is (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxo-6-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]hexanoic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxo-6-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]hexanoic acid
PubChem CID57190558
Molecular FormulaC12H22O13
Molecular Weight374.30 g/mol
Exact Mass374.11
IUPAC Name(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxo-6-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]hexanoic acid
SMILESO=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C12H22O13/c13-1-3(14)5(16)6(17)4(15)2-25-12(24)10(21)8(19)7(18)9(20)11(22)23/h3-10,13-21H,1-2H2,(H,22,23)/t3-,4-,5-,6-,7+,8+,9+,10-/m1/s1
InChIKeyPYSCWQDLOIVAFW-OINLFPPZSA-N
XLogP-6.51
TPSA245.67 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500374.30
LogP ≤ 5-6.51
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Analyze (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxo-6-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxo-6-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]hexanoic acid?
The IUPAC name of (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxo-6-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]hexanoic acid (CID 57190558) is (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxo-6-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]hexanoic acid.
What is the SMILES notation for (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxo-6-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]hexanoic acid?
The canonical SMILES for (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxo-6-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]hexanoic acid is O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxo-6-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]hexanoic acid?
The InChIKey is PYSCWQDLOIVAFW-OINLFPPZSA-N. The full InChI is InChI=1S/C12H22O13/c13-1-3(14)5(16)6(17)4(15)2-25-12(24)10(21)8(19)7(18)9(20)11(22)23/h3-10,13-21H,1-2H2,(H,22,23)/t3-,4-,5-,6-,7+,8+,9+,10-/m1/s1.
What are the key properties of (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxo-6-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]hexanoic acid?
(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxo-6-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]hexanoic acid has a molecular weight of 374.30 g/mol, XLogP of -6.51, 11 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxo-6-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]hexanoic acid is sourced from PubChem (CID 57190558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).