[(2S,3R,4R)-1,2,3,4,5-pentahydroxypentyl] 2-(4-hydroxy-3,6,9,16-tetraoxo-1,2,7,8-tetraoxacyclohexadec-4-yl)acetate

C19H28O16 — CID 164608691

IUPAC[(2S,3R,4R)-1,2,3,4,5-pentahydroxypentyl] 2-(4-hydroxy-3,6,9,16-tetraoxo-1,2,7,8-tetraoxacyclohexadec-4-yl)acetate
SMILESO=C1CCCCCCC(=O)OOC(=O)C(O)(CC(=O)OC(O)[C@@H](O)[C@H](O)[C@H](O)CO)CC(=O)OO1
InChIInChI=1S/C19H28O16/c20-9-10(21)15(26)16(27)17(28)31-13(24)7-19(30)8-14(25)34-32-11(22)5-3-1-2-4-6-12(23)33-35-18(19)29/h10,15-17,20-21,26-28,30H,1-9H2/t10-,15-,16+,17?,19?/m1/s1
InChIKeyZVPXIBGFKGPYCK-VVVDWNNLSA-N
MW512.42 g/mol
LogP-3.21
Rot. Bonds7

About [(2S,3R,4R)-1,2,3,4,5-pentahydroxypentyl] 2-(4-hydroxy-3,6,9,16-tetraoxo-1,2,7,8-tetraoxacyclohexadec-4-yl)acetate

[(2S,3R,4R)-1,2,3,4,5-pentahydroxypentyl] 2-(4-hydroxy-3,6,9,16-tetraoxo-1,2,7,8-tetraoxacyclohexadec-4-yl)acetate (PubChem CID 164608691) has the molecular formula C19H28O16 and a molecular weight of 512.42 g/mol. Its IUPAC name is [(2S,3R,4R)-1,2,3,4,5-pentahydroxypentyl] 2-(4-hydroxy-3,6,9,16-tetraoxo-1,2,7,8-tetraoxacyclohexadec-4-yl)acetate.

Molecular Properties

Compound Name[(2S,3R,4R)-1,2,3,4,5-pentahydroxypentyl] 2-(4-hydroxy-3,6,9,16-tetraoxo-1,2,7,8-tetraoxacyclohexadec-4-yl)acetate
PubChem CID164608691
Molecular FormulaC19H28O16
Molecular Weight512.42 g/mol
Exact Mass512.14
IUPAC Name[(2S,3R,4R)-1,2,3,4,5-pentahydroxypentyl] 2-(4-hydroxy-3,6,9,16-tetraoxo-1,2,7,8-tetraoxacyclohexadec-4-yl)acetate
SMILESO=C1CCCCCCC(=O)OOC(=O)C(O)(CC(=O)OC(O)[C@@H](O)[C@H](O)[C@H](O)CO)CC(=O)OO1
InChIInChI=1S/C19H28O16/c20-9-10(21)15(26)16(27)17(28)31-13(24)7-19(30)8-14(25)34-32-11(22)5-3-1-2-4-6-12(23)33-35-18(19)29/h10,15-17,20-21,26-28,30H,1-9H2/t10-,15-,16+,17?,19?/m1/s1
InChIKeyZVPXIBGFKGPYCK-VVVDWNNLSA-N
XLogP-3.21
TPSA252.88 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500512.42
LogP ≤ 5-3.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] [(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] carbonate
CID 87374468
[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] 3-octyltridecanoate
CID 87784619
(Z)-4-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-4-oxobut-2-enoic acid
CID 88724547
2-hydroxy-2-(2-hydroxy-4,13-dioxo-1,3-dioxacyclotridec-2-yl)-1,3-dioxacyclotridecane-4,13-dione
CID 139914308
[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] benzoate
CID 67929190
[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] (Z)-octadec-9-enoate
CID 57481111
2-hydroxy-2-[(1S,3S)-1,2,3,4-tetrahydroxybutyl]-1,3-dioxolane-4,5-dione
CID 154724110
azane;2-[2-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
CID 87393097
5-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]carbonylbenzene-1,3-dicarboxylic acid
CID 174844227
[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] sulfo carbonate
CID 174606028
(2S,3S,4S,5S)-hexane-1,2,3,4,5,6-hexol;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 135394797
(2R,5S)-hexane-1,2,3,4,5,6-hexol
CID 88909362

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R)-1,2,3,4,5-pentahydroxypentyl] 2-(4-hydroxy-3,6,9,16-tetraoxo-1,2,7,8-tetraoxacyclohexadec-4-yl)acetate?
The IUPAC name of [(2S,3R,4R)-1,2,3,4,5-pentahydroxypentyl] 2-(4-hydroxy-3,6,9,16-tetraoxo-1,2,7,8-tetraoxacyclohexadec-4-yl)acetate (CID 164608691) is [(2S,3R,4R)-1,2,3,4,5-pentahydroxypentyl] 2-(4-hydroxy-3,6,9,16-tetraoxo-1,2,7,8-tetraoxacyclohexadec-4-yl)acetate.
What is the SMILES notation for [(2S,3R,4R)-1,2,3,4,5-pentahydroxypentyl] 2-(4-hydroxy-3,6,9,16-tetraoxo-1,2,7,8-tetraoxacyclohexadec-4-yl)acetate?
The canonical SMILES for [(2S,3R,4R)-1,2,3,4,5-pentahydroxypentyl] 2-(4-hydroxy-3,6,9,16-tetraoxo-1,2,7,8-tetraoxacyclohexadec-4-yl)acetate is O=C1CCCCCCC(=O)OOC(=O)C(O)(CC(=O)OC(O)[C@@H](O)[C@H](O)[C@H](O)CO)CC(=O)OO1.
What is the InChIKey of [(2S,3R,4R)-1,2,3,4,5-pentahydroxypentyl] 2-(4-hydroxy-3,6,9,16-tetraoxo-1,2,7,8-tetraoxacyclohexadec-4-yl)acetate?
The InChIKey is ZVPXIBGFKGPYCK-VVVDWNNLSA-N. The full InChI is InChI=1S/C19H28O16/c20-9-10(21)15(26)16(27)17(28)31-13(24)7-19(30)8-14(25)34-32-11(22)5-3-1-2-4-6-12(23)33-35-18(19)29/h10,15-17,20-21,26-28,30H,1-9H2/t10-,15-,16+,17?,19?/m1/s1.
What are the key properties of [(2S,3R,4R)-1,2,3,4,5-pentahydroxypentyl] 2-(4-hydroxy-3,6,9,16-tetraoxo-1,2,7,8-tetraoxacyclohexadec-4-yl)acetate?
[(2S,3R,4R)-1,2,3,4,5-pentahydroxypentyl] 2-(4-hydroxy-3,6,9,16-tetraoxo-1,2,7,8-tetraoxacyclohexadec-4-yl)acetate has a molecular weight of 512.42 g/mol, XLogP of -3.21, 7 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R)-1,2,3,4,5-pentahydroxypentyl] 2-(4-hydroxy-3,6,9,16-tetraoxo-1,2,7,8-tetraoxacyclohexadec-4-yl)acetate is sourced from PubChem (CID 164608691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).