[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate

C12H22O13 — CID 174757733

IUPAC[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
SMILESO=C(OC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C12H22O13/c13-1-3(15)5(17)7(19)9(21)11(23)25-12(24)10(22)8(20)6(18)4(16)2-14/h3-10,13-22H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10+/m1/s1
InChIKeyLASSCFSQCXKFRC-KHANRBQJSA-N
MW374.30 g/mol
LogP-7.07
Rot. Bonds10

About [(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate

[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate (PubChem CID 174757733) has the molecular formula C12H22O13 and a molecular weight of 374.30 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
PubChem CID174757733
Molecular FormulaC12H22O13
Molecular Weight374.30 g/mol
Exact Mass374.11
IUPAC Name[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
SMILESO=C(OC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C12H22O13/c13-1-3(15)5(17)7(19)9(21)11(23)25-12(24)10(22)8(20)6(18)4(16)2-14/h3-10,13-22H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10+/m1/s1
InChIKeyLASSCFSQCXKFRC-KHANRBQJSA-N
XLogP-7.07
TPSA245.67 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500374.30
LogP ≤ 5-7.07
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate with MolForge

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Launch Full Analysis

Related Compounds

sodium;hydride;[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 173465428
2-methylprop-2-enoyl (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 139489629
methyl (2S,3R,4R)-2,3,4,5,6-pentahydroxyhexanoate
CID 122443560
sodium;hydride;[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxymethanedithioic acid
CID 173307114
ethyl (2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 54218813
ethyl (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 54218815
[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 90401514
[(E)-but-2-enoyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 155146667
2-aminoethyl 2,3,4,5,6-pentahydroxyhexanoate
CID 87421564
dihydroxy-methyl-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxyphosphanium
CID 87367328
[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxysulfonyl (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 174384269
ethyl (2R,3R,4R,5S,6R)-2,3,4,5,6,7-hexahydroxyheptanoate
CID 54186591

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate?
The IUPAC name of [(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate (CID 174757733) is [(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate.
What is the SMILES notation for [(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate?
The canonical SMILES for [(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate is O=C(OC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of [(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate?
The InChIKey is LASSCFSQCXKFRC-KHANRBQJSA-N. The full InChI is InChI=1S/C12H22O13/c13-1-3(15)5(17)7(19)9(21)11(23)25-12(24)10(22)8(20)6(18)4(16)2-14/h3-10,13-22H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10+/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate?
[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate has a molecular weight of 374.30 g/mol, XLogP of -7.07, 10 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate is sourced from PubChem (CID 174757733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).