[(2R,3R)-3,4-dihydroxy-1-oxobutan-2-yl] (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanoate

C10H18O10 — CID 87662702

IUPAC[(2R,3R)-3,4-dihydroxy-1-oxobutan-2-yl] (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanoate
SMILESO=C[C@H](OC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)[C@H](O)CO
InChIInChI=1S/C10H18O10/c11-1-4(14)6(3-13)20-10(19)9(18)8(17)7(16)5(15)2-12/h3-9,11-12,14-18H,1-2H2/t4-,5-,6+,7+,8+,9-/m1/s1
InChIKeySEUKGUMEVSCCKC-PZJMJUOOSA-N
MW298.24 g/mol
LogP-5.11
Rot. Bonds9

About [(2R,3R)-3,4-dihydroxy-1-oxobutan-2-yl] (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanoate

[(2R,3R)-3,4-dihydroxy-1-oxobutan-2-yl] (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanoate (PubChem CID 87662702) has the molecular formula C10H18O10 and a molecular weight of 298.24 g/mol. Its IUPAC name is [(2R,3R)-3,4-dihydroxy-1-oxobutan-2-yl] (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanoate.

Molecular Properties

Compound Name[(2R,3R)-3,4-dihydroxy-1-oxobutan-2-yl] (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanoate
PubChem CID87662702
Molecular FormulaC10H18O10
Molecular Weight298.24 g/mol
Exact Mass298.09
IUPAC Name[(2R,3R)-3,4-dihydroxy-1-oxobutan-2-yl] (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanoate
SMILESO=C[C@H](OC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)[C@H](O)CO
InChIInChI=1S/C10H18O10/c11-1-4(14)6(3-13)20-10(19)9(18)8(17)7(16)5(15)2-12/h3-9,11-12,14-18H,1-2H2/t4-,5-,6+,7+,8+,9-/m1/s1
InChIKeySEUKGUMEVSCCKC-PZJMJUOOSA-N
XLogP-5.11
TPSA184.98 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.24
LogP ≤ 5-5.11
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 18600432
[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] (2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate
CID 87378544
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate
CID 87201536
[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 174757733
[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] carbamate
CID 87990726
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-oxoethyl 2,3,4,5,6-pentahydroxyhexanoate
CID 139960257
(3,4-dihydroxy-1-oxobutan-2-yl) acetate
CID 141209560
(3,4,5,6-tetrahydroxy-1-oxohexan-2-yl) acetate
CID 19078074
hepta-1,6-dien-4-yl (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 139898577
(3S)-3-amino-4-oxo-4-[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxybutanoic acid
CID 54323997
dihydroxy-methyl-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxyphosphanium
CID 87367328

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3,4-dihydroxy-1-oxobutan-2-yl] (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanoate?
The IUPAC name of [(2R,3R)-3,4-dihydroxy-1-oxobutan-2-yl] (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanoate (CID 87662702) is [(2R,3R)-3,4-dihydroxy-1-oxobutan-2-yl] (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanoate.
What is the SMILES notation for [(2R,3R)-3,4-dihydroxy-1-oxobutan-2-yl] (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanoate?
The canonical SMILES for [(2R,3R)-3,4-dihydroxy-1-oxobutan-2-yl] (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanoate is O=C[C@H](OC(=O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)[C@H](O)CO.
What is the InChIKey of [(2R,3R)-3,4-dihydroxy-1-oxobutan-2-yl] (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanoate?
The InChIKey is SEUKGUMEVSCCKC-PZJMJUOOSA-N. The full InChI is InChI=1S/C10H18O10/c11-1-4(14)6(3-13)20-10(19)9(18)8(17)7(16)5(15)2-12/h3-9,11-12,14-18H,1-2H2/t4-,5-,6+,7+,8+,9-/m1/s1.
What are the key properties of [(2R,3R)-3,4-dihydroxy-1-oxobutan-2-yl] (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanoate?
[(2R,3R)-3,4-dihydroxy-1-oxobutan-2-yl] (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanoate has a molecular weight of 298.24 g/mol, XLogP of -5.11, 9 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-3,4-dihydroxy-1-oxobutan-2-yl] (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanoate is sourced from PubChem (CID 87662702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).