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

C16H28O9 — CID 90162007

IUPAC3-[3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentanoyloxy]pentanoic acid
SMILESCCC(CC(=O)O)OC(=O)CC(CC)O[C@@H]1OC(C)[C@H](O)[C@H](O)C1O
InChIInChI=1S/C16H28O9/c1-4-9(6-11(17)18)24-12(19)7-10(5-2)25-16-15(22)14(21)13(20)8(3)23-16/h8-10,13-16,20-22H,4-7H2,1-3H3,(H,17,18)/t8?,9?,10?,13-,14-,15?,16-/m0/s1
InChIKeyLZQFQFSAIGEHKZ-VZZDWHEOSA-N
MW364.39 g/mol
LogP-0.20
Rot. Bonds9

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

3-[3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentanoyloxy]pentanoic acid (PubChem CID 90162007) has the molecular formula C16H28O9 and a molecular weight of 364.39 g/mol. Its IUPAC name is 3-[3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentanoyloxy]pentanoic acid.

Molecular Properties

Compound Name3-[3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentanoyloxy]pentanoic acid
PubChem CID90162007
Molecular FormulaC16H28O9
Molecular Weight364.39 g/mol
Exact Mass364.17
IUPAC Name3-[3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentanoyloxy]pentanoic acid
SMILESCCC(CC(=O)O)OC(=O)CC(CC)O[C@@H]1OC(C)[C@H](O)[C@H](O)C1O
InChIInChI=1S/C16H28O9/c1-4-9(6-11(17)18)24-12(19)7-10(5-2)25-16-15(22)14(21)13(20)8(3)23-16/h8-10,13-16,20-22H,4-7H2,1-3H3,(H,17,18)/t8?,9?,10?,13-,14-,15?,16-/m0/s1
InChIKeyLZQFQFSAIGEHKZ-VZZDWHEOSA-N
XLogP-0.20
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 5-0.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Related Compounds

3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentanoic acid
CID 90162016
3-[3-[(2R,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanoyloxy]hexanoic acid
CID 129094958
3-[3-[(2R,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexanoyloxy]hexanoic acid
CID 90167608
3-[3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyloxy]pentanoic acid
CID 171608179
3-[3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyloxy]decanoic acid;(3R)-3-[(3S)-3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxydecanoic acid;(3S)-3-[(3R)-3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxydecanoic acid;(3S)-3-[(3S)-3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxydecanoic acid
CID 163429661
(3R)-3-[(3R)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxydecanoyl]oxydecanoic acid
CID 155058698
3-[3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydodecanoyloxy]dodecanoic acid
CID 101420107
3-[(2R,5R)-4,5-dihydroxy-6-methyl-3-[(2S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxypentanoic acid
CID 70641638
3-[3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentanoyloxy]pentanoic acid
CID 171608192
3-[3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxydodec-7-enoyloxy]decanoic acid
CID 163115320
3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexadecanoic acid
CID 58546576
3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid
CID 171608180

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentanoyloxy]pentanoic acid?
The IUPAC name of 3-[3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentanoyloxy]pentanoic acid (CID 90162007) is 3-[3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentanoyloxy]pentanoic acid.
What is the SMILES notation for 3-[3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentanoyloxy]pentanoic acid?
The canonical SMILES for 3-[3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentanoyloxy]pentanoic acid is CCC(CC(=O)O)OC(=O)CC(CC)O[C@@H]1OC(C)[C@H](O)[C@H](O)C1O.
What is the InChIKey of 3-[3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentanoyloxy]pentanoic acid?
The InChIKey is LZQFQFSAIGEHKZ-VZZDWHEOSA-N. The full InChI is InChI=1S/C16H28O9/c1-4-9(6-11(17)18)24-12(19)7-10(5-2)25-16-15(22)14(21)13(20)8(3)23-16/h8-10,13-16,20-22H,4-7H2,1-3H3,(H,17,18)/t8?,9?,10?,13-,14-,15?,16-/m0/s1.
What are the key properties of 3-[3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentanoyloxy]pentanoic acid?
3-[3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentanoyloxy]pentanoic acid has a molecular weight of 364.39 g/mol, XLogP of -0.20, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentanoyloxy]pentanoic acid is sourced from PubChem (CID 90162007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).