2,3-bis[(2-ethoxy-3,4,5,6-tetrahydroxyhexanoyl)oxy]propyl 2-ethoxy-3,4,5,6-tetrahydroxyhexanoate

C27H50O21 — CID 23018394

IUPAC2,3-bis[(2-ethoxy-3,4,5,6-tetrahydroxyhexanoyl)oxy]propyl 2-ethoxy-3,4,5,6-tetrahydroxyhexanoate
SMILESCCOC(C(=O)OCC(COC(=O)C(OCC)C(O)C(O)C(O)CO)OC(=O)C(OCC)C(O)C(O)C(O)CO)C(O)C(O)C(O)CO
InChIInChI=1S/C27H50O21/c1-4-43-22(19(37)16(34)13(31)7-28)25(40)46-10-12(48-27(42)24(45-6-3)21(39)18(36)15(33)9-30)11-47-26(41)23(44-5-2)20(38)17(35)14(32)8-29/h12-24,28-39H,4-11H2,1-3H3
InChIKeyUVDDAQHEDMLMNM-UHFFFAOYSA-N
MW710.68 g/mol
LogP-7.58
Rot. Bonds26

About 2,3-bis[(2-ethoxy-3,4,5,6-tetrahydroxyhexanoyl)oxy]propyl 2-ethoxy-3,4,5,6-tetrahydroxyhexanoate

2,3-bis[(2-ethoxy-3,4,5,6-tetrahydroxyhexanoyl)oxy]propyl 2-ethoxy-3,4,5,6-tetrahydroxyhexanoate (PubChem CID 23018394) has the molecular formula C27H50O21 and a molecular weight of 710.68 g/mol. Its IUPAC name is 2,3-bis[(2-ethoxy-3,4,5,6-tetrahydroxyhexanoyl)oxy]propyl 2-ethoxy-3,4,5,6-tetrahydroxyhexanoate.

Molecular Properties

Compound Name2,3-bis[(2-ethoxy-3,4,5,6-tetrahydroxyhexanoyl)oxy]propyl 2-ethoxy-3,4,5,6-tetrahydroxyhexanoate
PubChem CID23018394
Molecular FormulaC27H50O21
Molecular Weight710.68 g/mol
Exact Mass710.28
IUPAC Name2,3-bis[(2-ethoxy-3,4,5,6-tetrahydroxyhexanoyl)oxy]propyl 2-ethoxy-3,4,5,6-tetrahydroxyhexanoate
SMILESCCOC(C(=O)OCC(COC(=O)C(OCC)C(O)C(O)C(O)CO)OC(=O)C(OCC)C(O)C(O)C(O)CO)C(O)C(O)C(O)CO
InChIInChI=1S/C27H50O21/c1-4-43-22(19(37)16(34)13(31)7-28)25(40)46-10-12(48-27(42)24(45-6-3)21(39)18(36)15(33)9-30)11-47-26(41)23(44-5-2)20(38)17(35)14(32)8-29/h12-24,28-39H,4-11H2,1-3H3
InChIKeyUVDDAQHEDMLMNM-UHFFFAOYSA-N
XLogP-7.58
TPSA349.35 Ų
H-Bond Donors12
H-Bond Acceptors21
Rotatable Bonds26
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500710.68
LogP ≤ 5-7.58
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 2,3-bis[(2-ethoxy-3,4,5,6-tetrahydroxyhexanoyl)oxy]propyl 2-ethoxy-3,4,5,6-tetrahydroxyhexanoate with MolForge

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Related Compounds

ethyl (2R,3S,4R,5R)-2-acetyloxy-3,4,5,6-tetrahydroxyhexanoate
CID 118665846
[(2S,3S)-3-methyl-1-[(2S,3S)-3-methyl-1-[(2S,3R)-3-methyl-1-oxo-1-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]pentan-2-yl]oxy-1-oxopentan-2-yl]oxy-1-oxopentan-2-yl] (2S,3S)-2-acetyloxy-3-methylpentanoate
CID 124870815
[(2S,3S)-3-methyl-1-[(2S,3S)-3-methyl-1-oxo-1-[(2R,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexoxy]pentan-2-yl]oxy-1-oxopentan-2-yl] (2S,3S)-2-hydroxy-3-methylpentanoate
CID 38356700
[(2S,3S)-3-methyl-1-[(2S,3S)-3-methyl-1-[(2S,3R)-3-methyl-1-oxo-1-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]pentan-2-yl]oxy-1-oxopentan-2-yl]oxy-1-oxopentan-2-yl] (2S,3S)-2-hydroxy-3-methylpentanoate
CID 124826410
[(2S,3S)-3-methyl-1-[(2S,3S)-3-methyl-1-oxo-1-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]pentan-2-yl]oxy-1-oxopentan-2-yl] (2R,3S)-2-hydroxy-3-methylpentanoate
CID 51693641
[(2S)-3-methyl-1-[(2S,3R)-3-methyl-1-[(2S,3S)-3-methyl-1-oxo-1-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]pentan-2-yl]oxy-1-oxopentan-2-yl]oxy-1-oxobutan-2-yl] (2S,3S)-2-hydroxy-3-methylpentanoate
CID 162823331
(2-acetyloxy-3-hydroxypropyl) acetate;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol
CID 87468403
[3-methyl-1-[3-methyl-1-[3-methyl-1-[3-methyl-1-oxo-1-(2,3,4,5-tetrahydroxypentoxy)pentan-2-yl]oxy-1-oxopentan-2-yl]oxy-1-oxopentan-2-yl]oxy-1-oxopentan-2-yl] 2-hydroxy-3-methylpentanoate
CID 146115920
(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-propoxyhexanamide
CID 89427404
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
ethyl (2R,3R,4R,5S,6R)-2,3,4,5,6,7-hexahydroxyheptanoate
CID 54186591

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[(2-ethoxy-3,4,5,6-tetrahydroxyhexanoyl)oxy]propyl 2-ethoxy-3,4,5,6-tetrahydroxyhexanoate?
The IUPAC name of 2,3-bis[(2-ethoxy-3,4,5,6-tetrahydroxyhexanoyl)oxy]propyl 2-ethoxy-3,4,5,6-tetrahydroxyhexanoate (CID 23018394) is 2,3-bis[(2-ethoxy-3,4,5,6-tetrahydroxyhexanoyl)oxy]propyl 2-ethoxy-3,4,5,6-tetrahydroxyhexanoate.
What is the SMILES notation for 2,3-bis[(2-ethoxy-3,4,5,6-tetrahydroxyhexanoyl)oxy]propyl 2-ethoxy-3,4,5,6-tetrahydroxyhexanoate?
The canonical SMILES for 2,3-bis[(2-ethoxy-3,4,5,6-tetrahydroxyhexanoyl)oxy]propyl 2-ethoxy-3,4,5,6-tetrahydroxyhexanoate is CCOC(C(=O)OCC(COC(=O)C(OCC)C(O)C(O)C(O)CO)OC(=O)C(OCC)C(O)C(O)C(O)CO)C(O)C(O)C(O)CO.
What is the InChIKey of 2,3-bis[(2-ethoxy-3,4,5,6-tetrahydroxyhexanoyl)oxy]propyl 2-ethoxy-3,4,5,6-tetrahydroxyhexanoate?
The InChIKey is UVDDAQHEDMLMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50O21/c1-4-43-22(19(37)16(34)13(31)7-28)25(40)46-10-12(48-27(42)24(45-6-3)21(39)18(36)15(33)9-30)11-47-26(41)23(44-5-2)20(38)17(35)14(32)8-29/h12-24,28-39H,4-11H2,1-3H3.
What are the key properties of 2,3-bis[(2-ethoxy-3,4,5,6-tetrahydroxyhexanoyl)oxy]propyl 2-ethoxy-3,4,5,6-tetrahydroxyhexanoate?
2,3-bis[(2-ethoxy-3,4,5,6-tetrahydroxyhexanoyl)oxy]propyl 2-ethoxy-3,4,5,6-tetrahydroxyhexanoate has a molecular weight of 710.68 g/mol, XLogP of -7.58, 26 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[(2-ethoxy-3,4,5,6-tetrahydroxyhexanoyl)oxy]propyl 2-ethoxy-3,4,5,6-tetrahydroxyhexanoate is sourced from PubChem (CID 23018394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).