3-[3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyloxy]pentanoic acid

C16H28O10 — CID 171608179

IUPAC3-[3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyloxy]pentanoic acid
SMILESCCC(CC(=O)O)OC(=O)CC(CC)OC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H28O10/c1-3-8(5-11(18)19)24-12(20)6-9(4-2)25-16-15(23)14(22)13(21)10(7-17)26-16/h8-10,13-17,21-23H,3-7H2,1-2H3,(H,18,19)/t8?,9?,10-,13+,14+,15-,16?/m1/s1
InChIKeyOZRZGWGQLMALND-MTBCISJZSA-N
MW380.39 g/mol
LogP-1.23
Rot. Bonds10

About 3-[3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyloxy]pentanoic acid

3-[3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyloxy]pentanoic acid (PubChem CID 171608179) has the molecular formula C16H28O10 and a molecular weight of 380.39 g/mol. Its IUPAC name is 3-[3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyloxy]pentanoic acid.

Molecular Properties

Compound Name3-[3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyloxy]pentanoic acid
PubChem CID171608179
Molecular FormulaC16H28O10
Molecular Weight380.39 g/mol
Exact Mass380.17
IUPAC Name3-[3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyloxy]pentanoic acid
SMILESCCC(CC(=O)O)OC(=O)CC(CC)OC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H28O10/c1-3-8(5-11(18)19)24-12(20)6-9(4-2)25-16-15(23)14(22)13(21)10(7-17)26-16/h8-10,13-17,21-23H,3-7H2,1-2H3,(H,18,19)/t8?,9?,10-,13+,14+,15-,16?/m1/s1
InChIKeyOZRZGWGQLMALND-MTBCISJZSA-N
XLogP-1.23
TPSA162.98 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.39
LogP ≤ 5-1.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 3-[3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyloxy]pentanoic acid with MolForge

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Related Compounds

3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid
CID 171608180
3-[3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentanoyloxy]pentanoic acid
CID 90162007
3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctanoic acid
CID 163002123
3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid
CID 171608190
(3R)-3-[(3R)-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoyl]oxybutanoic acid
CID 100954146
4-propan-2-yloxy-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoic acid
CID 175336148
3-[3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentanoyloxy]pentanoic acid
CID 171608192
5-[5-[5-(5-acetyloxy-3-hydroxydecanoyl)oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoyl]oxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid
CID 45359315
3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentanoic acid
CID 90162016
2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid
CID 14484618
(2S)-2-[(2R,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanedioic acid
CID 168852763
(3S,5R)-5-hydroxy-3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid
CID 38355726

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyloxy]pentanoic acid?
The IUPAC name of 3-[3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyloxy]pentanoic acid (CID 171608179) is 3-[3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyloxy]pentanoic acid.
What is the SMILES notation for 3-[3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyloxy]pentanoic acid?
The canonical SMILES for 3-[3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyloxy]pentanoic acid is CCC(CC(=O)O)OC(=O)CC(CC)OC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 3-[3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyloxy]pentanoic acid?
The InChIKey is OZRZGWGQLMALND-MTBCISJZSA-N. The full InChI is InChI=1S/C16H28O10/c1-3-8(5-11(18)19)24-12(20)6-9(4-2)25-16-15(23)14(22)13(21)10(7-17)26-16/h8-10,13-17,21-23H,3-7H2,1-2H3,(H,18,19)/t8?,9?,10-,13+,14+,15-,16?/m1/s1.
What are the key properties of 3-[3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyloxy]pentanoic acid?
3-[3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyloxy]pentanoic acid has a molecular weight of 380.39 g/mol, XLogP of -1.23, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyloxy]pentanoic acid is sourced from PubChem (CID 171608179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).