[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanoyl] (3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanoate

C12H18O13 — CID 90794212

IUPAC[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanoyl] (3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanoate
SMILESO=C(OC(=O)C(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C12H18O13/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/h3-8,13-20H,1-2H2/t3-,4-,5-,6-,7+,8+/m1/s1
InChIKeyCEXJQCIUKQZDCP-GBFNJJICSA-N
MW370.26 g/mol
LogP-6.66
Rot. Bonds10

About [(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanoyl] (3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanoate

[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanoyl] (3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanoate (PubChem CID 90794212) has the molecular formula C12H18O13 and a molecular weight of 370.26 g/mol. Its IUPAC name is [(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanoyl] (3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanoate.

Molecular Properties

Compound Name[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanoyl] (3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanoate
PubChem CID90794212
Molecular FormulaC12H18O13
Molecular Weight370.26 g/mol
Exact Mass370.07
IUPAC Name[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanoyl] (3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanoate
SMILESO=C(OC(=O)C(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C12H18O13/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/h3-8,13-20H,1-2H2/t3-,4-,5-,6-,7+,8+/m1/s1
InChIKeyCEXJQCIUKQZDCP-GBFNJJICSA-N
XLogP-6.66
TPSA239.35 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500370.26
LogP ≤ 5-6.66
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

methyl (3R,4S,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoate
CID 54006573
3,4,5,6-tetrahydroxy-2-oxohexanoic acid
CID 50
(3R,4S,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoic acid
CID 10198044
CID 131879322
CID 131879322
3,4,5,6,7-pentahydroxy-2-oxoheptanamide
CID 174921304
butyl (3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexanoate
CID 11161018
butyl (3S,4R,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoate
CID 11054052
(2R,3R,4R,6R,7R,8S)-1,2,3,4,6,7,8,9-octahydroxynonan-5-one
CID 54572556
(4S,5R,6R)-1-bromo-4,5,6,7-tetrahydroxyheptane-2,3-dione
CID 141458854
(4R,5R,6R)-1-bromo-4,5,6,7-tetrahydroxyheptane-2,3-dione
CID 156695097
[(2R,3R,4S,5R)-2-amino-4,5,6-trihydroxy-1-oxohexan-3-yl] (3S,4R,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoate
CID 91617241
2,3,4,5-tetrahydroxypentanoic acid
CID 10264

Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanoyl] (3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanoate?
The IUPAC name of [(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanoyl] (3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanoate (CID 90794212) is [(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanoyl] (3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanoate.
What is the SMILES notation for [(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanoyl] (3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanoate?
The canonical SMILES for [(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanoyl] (3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanoate is O=C(OC(=O)C(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of [(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanoyl] (3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanoate?
The InChIKey is CEXJQCIUKQZDCP-GBFNJJICSA-N. The full InChI is InChI=1S/C12H18O13/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/h3-8,13-20H,1-2H2/t3-,4-,5-,6-,7+,8+/m1/s1.
What are the key properties of [(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanoyl] (3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanoate?
[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanoyl] (3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanoate has a molecular weight of 370.26 g/mol, XLogP of -6.66, 10 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanoyl] (3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexanoate is sourced from PubChem (CID 90794212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).