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

C18H26O14 — CID 67241631

IUPAC[4-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxyphenyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
SMILESO=C(Oc1ccc(OC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C18H26O14/c19-5-9(21)11(23)13(25)15(27)17(29)31-7-1-2-8(4-3-7)32-18(30)16(28)14(26)12(24)10(22)6-20/h1-4,9-16,19-28H,5-6H2/t9-,10-,11-,12-,13+,14+,15-,16-/m1/s1
InChIKeyCYDVKJAAXWRUEZ-KJCFRMDSSA-N
MW466.39 g/mol
LogP-5.63
Rot. Bonds12

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

[4-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxyphenyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate (PubChem CID 67241631) has the molecular formula C18H26O14 and a molecular weight of 466.39 g/mol. Its IUPAC name is [4-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxyphenyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate.

Molecular Properties

Compound Name[4-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxyphenyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
PubChem CID67241631
Molecular FormulaC18H26O14
Molecular Weight466.39 g/mol
Exact Mass466.13
IUPAC Name[4-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxyphenyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
SMILESO=C(Oc1ccc(OC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C18H26O14/c19-5-9(21)11(23)13(25)15(27)17(29)31-7-1-2-8(4-3-7)32-18(30)16(28)14(26)12(24)10(22)6-20/h1-4,9-16,19-28H,5-6H2/t9-,10-,11-,12-,13+,14+,15-,16-/m1/s1
InChIKeyCYDVKJAAXWRUEZ-KJCFRMDSSA-N
XLogP-5.63
TPSA254.90 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500466.39
LogP ≤ 5-5.63
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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

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Related Compounds

(4-aminophenyl) (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 141212230
[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 174757733
methyl (2S,3R,4R)-2,3,4,5,6-pentahydroxyhexanoate
CID 122443560
bis(4-methoxyphenyl) (2R,3R)-2,3-dihydroxybutanedioate
CID 89106310
sodium;hydride;[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 173465428
[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 4-aminobenzoate
CID 175427667
[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 90401514
ethyl (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 54218815
ethyl (2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 54218813
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-N-(4-methoxyphenyl)hexanamide
CID 72548867
[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxysulfonyl (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 174384269
dihydroxy-methyl-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxyphosphanium
CID 87367328

Frequently Asked Questions

What is the IUPAC name of [4-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxyphenyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate?
The IUPAC name of [4-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxyphenyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate (CID 67241631) is [4-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxyphenyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate.
What is the SMILES notation for [4-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxyphenyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate?
The canonical SMILES for [4-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxyphenyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate is O=C(Oc1ccc(OC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)cc1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of [4-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxyphenyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate?
The InChIKey is CYDVKJAAXWRUEZ-KJCFRMDSSA-N. The full InChI is InChI=1S/C18H26O14/c19-5-9(21)11(23)13(25)15(27)17(29)31-7-1-2-8(4-3-7)32-18(30)16(28)14(26)12(24)10(22)6-20/h1-4,9-16,19-28H,5-6H2/t9-,10-,11-,12-,13+,14+,15-,16-/m1/s1.
What are the key properties of [4-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxyphenyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate?
[4-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxyphenyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate has a molecular weight of 466.39 g/mol, XLogP of -5.63, 12 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxyphenyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate is sourced from PubChem (CID 67241631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).