(2R,3S,4R,5R)-2,4,5,6-tetrahydroxy-3-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxyhexanoic acid

C12H22O13 — CID 88618861

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

About (2R,3S,4R,5R)-2,4,5,6-tetrahydroxy-3-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxyhexanoic acid

(2R,3S,4R,5R)-2,4,5,6-tetrahydroxy-3-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxyhexanoic acid (PubChem CID 88618861) has the molecular formula C12H22O13 and a molecular weight of 374.30 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2,4,5,6-tetrahydroxy-3-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxyhexanoic acid.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2,4,5,6-tetrahydroxy-3-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxyhexanoic acid
PubChem CID88618861
Molecular FormulaC12H22O13
Molecular Weight374.30 g/mol
Exact Mass374.11
IUPAC Name(2R,3S,4R,5R)-2,4,5,6-tetrahydroxy-3-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxyhexanoic acid
SMILESO=C(O[C@@H]([C@H](O)[C@H](O)CO)[C@@H](O)C(=O)O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C12H22O13/c13-1-3(15)5(17)7(19)8(20)12(24)25-10(9(21)11(22)23)6(18)4(16)2-14/h3-10,13-21H,1-2H2,(H,22,23)/t3-,4-,5-,6-,7+,8-,9-,10+/m1/s1
InChIKeyVUPRWRQJYJJNLP-ZADHUOPOSA-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 (2R,3S,4R,5R)-2,4,5,6-tetrahydroxy-3-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxyhexanoic acid with MolForge

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Related Compounds

(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy(113C)hexanoic acid
CID 165412478
hexane-1,2,3,4,5,6-hexol;2,3,4,5,6-pentahydroxyhexanoic acid
CID 174726112
(4R)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 134944021
(3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 11479470
2-[(2R,3R,4R,5S,6R)-2,3,4,5,6,7-hexahydroxyheptanoyl]oxypropanoic acid
CID 88767921
(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
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;(2S,4R)-pentane-1,2,3,4,5-pentol
CID 175899129
copper;bis((2R,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)
CID 14475284
2,3,4,5,6-pentahydroxyhexanoic acid;samarium
CID 174356569
pentacosazinc;tridecakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)
CID 173246066
(2S,3S,4S,5S,6S)-2,3,4,5,6,7-hexahydroxyheptanoic acid
CID 3084118
azane;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)
CID 175905684

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2,4,5,6-tetrahydroxy-3-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxyhexanoic acid?
The IUPAC name of (2R,3S,4R,5R)-2,4,5,6-tetrahydroxy-3-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxyhexanoic acid (CID 88618861) is (2R,3S,4R,5R)-2,4,5,6-tetrahydroxy-3-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxyhexanoic acid.
What is the SMILES notation for (2R,3S,4R,5R)-2,4,5,6-tetrahydroxy-3-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxyhexanoic acid?
The canonical SMILES for (2R,3S,4R,5R)-2,4,5,6-tetrahydroxy-3-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxyhexanoic acid is O=C(O[C@@H]([C@H](O)[C@H](O)CO)[C@@H](O)C(=O)O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3S,4R,5R)-2,4,5,6-tetrahydroxy-3-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxyhexanoic acid?
The InChIKey is VUPRWRQJYJJNLP-ZADHUOPOSA-N. The full InChI is InChI=1S/C12H22O13/c13-1-3(15)5(17)7(19)8(20)12(24)25-10(9(21)11(22)23)6(18)4(16)2-14/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 (2R,3S,4R,5R)-2,4,5,6-tetrahydroxy-3-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxyhexanoic acid?
(2R,3S,4R,5R)-2,4,5,6-tetrahydroxy-3-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxyhexanoic 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 (2R,3S,4R,5R)-2,4,5,6-tetrahydroxy-3-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxyhexanoic acid is sourced from PubChem (CID 88618861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).