(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;(2S,4R)-pentane-1,2,3,4,5-pentol

C11H24O12 — CID 175899129

IUPAC(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;(2S,4R)-pentane-1,2,3,4,5-pentol
SMILESO=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.OC[C@@H](O)C(O)[C@@H](O)CO
InChIInChI=1S/C6H12O7.C5H12O5/c7-1-2(8)3(9)4(10)5(11)6(12)13;6-1-3(8)5(10)4(9)2-7/h2-5,7-11H,1H2,(H,12,13);3-10H,1-2H2/t2-,3-,4+,5-;3-,4+,5?/m1./s1
InChIKeyNDTIOZMMILKFDM-DTACFEBYSA-N
MW348.30 g/mol
LogP-6.44
Rot. Bonds9

About (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;(2S,4R)-pentane-1,2,3,4,5-pentol

(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;(2S,4R)-pentane-1,2,3,4,5-pentol (PubChem CID 175899129) has the molecular formula C11H24O12 and a molecular weight of 348.30 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;(2S,4R)-pentane-1,2,3,4,5-pentol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;(2S,4R)-pentane-1,2,3,4,5-pentol
PubChem CID175899129
Molecular FormulaC11H24O12
Molecular Weight348.30 g/mol
Exact Mass348.13
IUPAC Name(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;(2S,4R)-pentane-1,2,3,4,5-pentol
SMILESO=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.OC[C@@H](O)C(O)[C@@H](O)CO
InChIInChI=1S/C6H12O7.C5H12O5/c7-1-2(8)3(9)4(10)5(11)6(12)13;6-1-3(8)5(10)4(9)2-7/h2-5,7-11H,1H2,(H,12,13);3-10H,1-2H2/t2-,3-,4+,5-;3-,4+,5?/m1./s1
InChIKeyNDTIOZMMILKFDM-DTACFEBYSA-N
XLogP-6.44
TPSA239.60 Ų
H-Bond Donors11
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500348.30
LogP ≤ 5-6.44
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1011

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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
azane;bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)
CID 175905684
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
copper;pentakis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid)
CID 173123824
bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid);titanium
CID 132993109
actinium;2,3,4,5,6-pentahydroxyhexanoic acid
CID 22966554

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;(2S,4R)-pentane-1,2,3,4,5-pentol?
The IUPAC name of (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;(2S,4R)-pentane-1,2,3,4,5-pentol (CID 175899129) is (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;(2S,4R)-pentane-1,2,3,4,5-pentol.
What is the SMILES notation for (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;(2S,4R)-pentane-1,2,3,4,5-pentol?
The canonical SMILES for (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;(2S,4R)-pentane-1,2,3,4,5-pentol is O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.OC[C@@H](O)C(O)[C@@H](O)CO.
What is the InChIKey of (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;(2S,4R)-pentane-1,2,3,4,5-pentol?
The InChIKey is NDTIOZMMILKFDM-DTACFEBYSA-N. The full InChI is InChI=1S/C6H12O7.C5H12O5/c7-1-2(8)3(9)4(10)5(11)6(12)13;6-1-3(8)5(10)4(9)2-7/h2-5,7-11H,1H2,(H,12,13);3-10H,1-2H2/t2-,3-,4+,5-;3-,4+,5?/m1./s1.
What are the key properties of (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;(2S,4R)-pentane-1,2,3,4,5-pentol?
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;(2S,4R)-pentane-1,2,3,4,5-pentol has a molecular weight of 348.30 g/mol, XLogP of -6.44, 9 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;(2S,4R)-pentane-1,2,3,4,5-pentol is sourced from PubChem (CID 175899129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).