[(2R,3S,4R,5R)-2,4,5,6-tetrahydroxy-1-oxohexan-3-yl] 2-deuterio-3,4,5-trihydroxybenzoate

C13H16O10 — CID 139600039

IUPAC[(2R,3S,4R,5R)-2,4,5,6-tetrahydroxy-1-oxohexan-3-yl] 2-deuterio-3,4,5-trihydroxybenzoate
SMILES[2H]c1c(C(=O)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H](O)C=O)cc(O)c(O)c1O
InChIInChI=1S/C13H16O10/c14-3-8(18)11(21)12(9(19)4-15)23-13(22)5-1-6(16)10(20)7(17)2-5/h1-2,4,8-9,11-12,14,16-21H,3H2/t8-,9+,11-,12-/m1/s1/i1D
InChIKeyDUPUAYOTOWVLFB-HQJYJMAKSA-N
MW333.27 g/mol
LogP-2.40
Rot. Bonds7

About [(2R,3S,4R,5R)-2,4,5,6-tetrahydroxy-1-oxohexan-3-yl] 2-deuterio-3,4,5-trihydroxybenzoate

[(2R,3S,4R,5R)-2,4,5,6-tetrahydroxy-1-oxohexan-3-yl] 2-deuterio-3,4,5-trihydroxybenzoate (PubChem CID 139600039) has the molecular formula C13H16O10 and a molecular weight of 333.27 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-2,4,5,6-tetrahydroxy-1-oxohexan-3-yl] 2-deuterio-3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-2,4,5,6-tetrahydroxy-1-oxohexan-3-yl] 2-deuterio-3,4,5-trihydroxybenzoate
PubChem CID139600039
Molecular FormulaC13H16O10
Molecular Weight333.27 g/mol
Exact Mass333.08
IUPAC Name[(2R,3S,4R,5R)-2,4,5,6-tetrahydroxy-1-oxohexan-3-yl] 2-deuterio-3,4,5-trihydroxybenzoate
SMILES[2H]c1c(C(=O)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H](O)C=O)cc(O)c(O)c1O
InChIInChI=1S/C13H16O10/c14-3-8(18)11(21)12(9(19)4-15)23-13(22)5-1-6(16)10(20)7(17)2-5/h1-2,4,8-9,11-12,14,16-21H,3H2/t8-,9+,11-,12-/m1/s1/i1D
InChIKeyDUPUAYOTOWVLFB-HQJYJMAKSA-N
XLogP-2.40
TPSA184.98 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.27
LogP ≤ 5-2.40
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4R,5R)-2,4,5,6-tetrahydroxy-1-oxohexan-3-yl] 3,4,5-trihydroxybenzoate
CID 101371854
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;3,4,5-trihydroxybenzoic acid
CID 175950976
methyl 3,4,5-trihydroxybenzoate;pentane-1,2,3,4,5-pentol
CID 126649487
(2R,3S,4R,5R)-2,4,5,6-tetrahydroxy-3-propan-2-yloxyhexanal
CID 135149067
(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxy-4-(3,4,5-trihydroxybenzoyl)hexanal
CID 90219985
2,3,4,5,6-pentahydroxyhexanal;2,3,4,5,6-pentahydroxy-7-oxo-3-(3,4,5-trihydroxybenzoyl)-7-(3,4,5-trihydroxyphenyl)heptanal
CID 174603195
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;3,4,5-trihydroxybenzoic acid
CID 87916459
benzoyl benzenecarboperoxoate;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 160746741
1-hydroxypropyl 3,4,5-trihydroxybenzoate
CID 175011661
(2R,3S,4R,5R)-2,4,5,6-tetrahydroxy-3-[(2-methylpropan-2-yl)oxy]hexanal
CID 118394063
2,4,5,6-tetrahydroxy-3-phenylmethoxyhexanal
CID 561693
(2S,3R,4R)-2,3,4,5-tetrahydroxypentanal;(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal
CID 87648240

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-2,4,5,6-tetrahydroxy-1-oxohexan-3-yl] 2-deuterio-3,4,5-trihydroxybenzoate?
The IUPAC name of [(2R,3S,4R,5R)-2,4,5,6-tetrahydroxy-1-oxohexan-3-yl] 2-deuterio-3,4,5-trihydroxybenzoate (CID 139600039) is [(2R,3S,4R,5R)-2,4,5,6-tetrahydroxy-1-oxohexan-3-yl] 2-deuterio-3,4,5-trihydroxybenzoate.
What is the SMILES notation for [(2R,3S,4R,5R)-2,4,5,6-tetrahydroxy-1-oxohexan-3-yl] 2-deuterio-3,4,5-trihydroxybenzoate?
The canonical SMILES for [(2R,3S,4R,5R)-2,4,5,6-tetrahydroxy-1-oxohexan-3-yl] 2-deuterio-3,4,5-trihydroxybenzoate is [2H]c1c(C(=O)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H](O)C=O)cc(O)c(O)c1O.
What is the InChIKey of [(2R,3S,4R,5R)-2,4,5,6-tetrahydroxy-1-oxohexan-3-yl] 2-deuterio-3,4,5-trihydroxybenzoate?
The InChIKey is DUPUAYOTOWVLFB-HQJYJMAKSA-N. The full InChI is InChI=1S/C13H16O10/c14-3-8(18)11(21)12(9(19)4-15)23-13(22)5-1-6(16)10(20)7(17)2-5/h1-2,4,8-9,11-12,14,16-21H,3H2/t8-,9+,11-,12-/m1/s1/i1D.
What are the key properties of [(2R,3S,4R,5R)-2,4,5,6-tetrahydroxy-1-oxohexan-3-yl] 2-deuterio-3,4,5-trihydroxybenzoate?
[(2R,3S,4R,5R)-2,4,5,6-tetrahydroxy-1-oxohexan-3-yl] 2-deuterio-3,4,5-trihydroxybenzoate has a molecular weight of 333.27 g/mol, XLogP of -2.40, 7 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-2,4,5,6-tetrahydroxy-1-oxohexan-3-yl] 2-deuterio-3,4,5-trihydroxybenzoate is sourced from PubChem (CID 139600039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).