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

C15H26O9 — CID 171608192

IUPAC3-[3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentanoyloxy]pentanoic acid
SMILESCCC(CC(=O)O)OC(=O)CC(CC)OC1OC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C15H26O9/c1-3-8(5-11(17)18)23-12(19)6-9(4-2)24-15-14(21)13(20)10(16)7-22-15/h8-10,13-16,20-21H,3-7H2,1-2H3,(H,17,18)/t8?,9?,10-,13+,14-,15?/m1/s1
InChIKeyXMEPVSFWMBWHBZ-IUWLVHMHSA-N
MW350.36 g/mol
LogP-0.59
Rot. Bonds9

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

3-[3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentanoyloxy]pentanoic acid (PubChem CID 171608192) has the molecular formula C15H26O9 and a molecular weight of 350.36 g/mol. Its IUPAC name is 3-[3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentanoyloxy]pentanoic acid.

Molecular Properties

Compound Name3-[3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentanoyloxy]pentanoic acid
PubChem CID171608192
Molecular FormulaC15H26O9
Molecular Weight350.36 g/mol
Exact Mass350.16
IUPAC Name3-[3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentanoyloxy]pentanoic acid
SMILESCCC(CC(=O)O)OC(=O)CC(CC)OC1OC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C15H26O9/c1-3-8(5-11(17)18)23-12(19)6-9(4-2)24-15-14(21)13(20)10(16)7-22-15/h8-10,13-16,20-21H,3-7H2,1-2H3,(H,17,18)/t8?,9?,10-,13+,14-,15?/m1/s1
InChIKeyXMEPVSFWMBWHBZ-IUWLVHMHSA-N
XLogP-0.59
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.36
LogP ≤ 5-0.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

3-[3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxydecanoyloxy]decanoic acid
CID 171608193
3-[3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxytetradecanoyloxy]tetradecanoic acid
CID 171608198
3-[3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentanoyloxy]pentanoic acid
CID 90162007
(2R,3R,4S,5R)-2-pentan-3-yloxyoxane-3,4,5-triol
CID 70508112
3-[3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyloxy]pentanoic acid
CID 171608179
3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentanoic acid
CID 90162016
3-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid
CID 171608180
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-[(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
(2S,3R,4S,5R)-2-(1,3-diaminopropan-2-yloxy)oxane-3,4,5-triol
CID 10799040
(2R,4S,5S)-2-propan-2-yloxyoxane-3,4,5-triol
CID 163413881

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentanoyloxy]pentanoic acid?
The IUPAC name of 3-[3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentanoyloxy]pentanoic acid (CID 171608192) is 3-[3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentanoyloxy]pentanoic acid.
What is the SMILES notation for 3-[3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentanoyloxy]pentanoic acid?
The canonical SMILES for 3-[3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentanoyloxy]pentanoic acid is CCC(CC(=O)O)OC(=O)CC(CC)OC1OC[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 3-[3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentanoyloxy]pentanoic acid?
The InChIKey is XMEPVSFWMBWHBZ-IUWLVHMHSA-N. The full InChI is InChI=1S/C15H26O9/c1-3-8(5-11(17)18)23-12(19)6-9(4-2)24-15-14(21)13(20)10(16)7-22-15/h8-10,13-16,20-21H,3-7H2,1-2H3,(H,17,18)/t8?,9?,10-,13+,14-,15?/m1/s1.
What are the key properties of 3-[3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentanoyloxy]pentanoic acid?
3-[3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentanoyloxy]pentanoic acid has a molecular weight of 350.36 g/mol, XLogP of -0.59, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentanoyloxy]pentanoic acid is sourced from PubChem (CID 171608192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).