3-[3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxydecanoyloxy]decanoic acid

C25H46O9 — CID 171608193

IUPAC3-[3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxydecanoyloxy]decanoic acid
SMILESCCCCCCCC(CC(=O)O)OC(=O)CC(CCCCCCC)OC1OC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C25H46O9/c1-3-5-7-9-11-13-18(15-21(27)28)33-22(29)16-19(14-12-10-8-6-4-2)34-25-24(31)23(30)20(26)17-32-25/h18-20,23-26,30-31H,3-17H2,1-2H3,(H,27,28)/t18?,19?,20-,23+,24-,25?/m1/s1
InChIKeyGMXDYFKHLXQOCJ-YFQJKQORSA-N
MW490.63 g/mol
LogP3.31
Rot. Bonds19

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

3-[3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxydecanoyloxy]decanoic acid (PubChem CID 171608193) has the molecular formula C25H46O9 and a molecular weight of 490.63 g/mol. Its IUPAC name is 3-[3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxydecanoyloxy]decanoic acid.

Molecular Properties

Compound Name3-[3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxydecanoyloxy]decanoic acid
PubChem CID171608193
Molecular FormulaC25H46O9
Molecular Weight490.63 g/mol
Exact Mass490.31
IUPAC Name3-[3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxydecanoyloxy]decanoic acid
SMILESCCCCCCCC(CC(=O)O)OC(=O)CC(CCCCCCC)OC1OC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C25H46O9/c1-3-5-7-9-11-13-18(15-21(27)28)33-22(29)16-19(14-12-10-8-6-4-2)34-25-24(31)23(30)20(26)17-32-25/h18-20,23-26,30-31H,3-17H2,1-2H3,(H,27,28)/t18?,19?,20-,23+,24-,25?/m1/s1
InChIKeyGMXDYFKHLXQOCJ-YFQJKQORSA-N
XLogP3.31
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.63
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxytetradecanoyloxy]tetradecanoic acid
CID 171608198
3-[3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxypentanoyloxy]pentanoic acid
CID 171608192
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
(3R)-3-[(3R)-3-[(3R)-3-[(2R,4S,5R)-3-[(2S,4R,5R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxytetradecanoyl]oxytetradecanoyl]oxytetradecanoic acid
CID 164709148
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-[3-[(2R,4S,5R)-3-acetyloxy-4,5,6-trimethyloxan-2-yl]oxytetradecanoyloxy]hexanoic acid
CID 129086462
3-[3-[3-(3-hydroxyoctanoyloxy)decanoyloxy]decanoyloxy]decanoic acid
CID 171337257
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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxydecanoyloxy]decanoic acid?
The IUPAC name of 3-[3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxydecanoyloxy]decanoic acid (CID 171608193) is 3-[3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxydecanoyloxy]decanoic acid.
What is the SMILES notation for 3-[3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxydecanoyloxy]decanoic acid?
The canonical SMILES for 3-[3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxydecanoyloxy]decanoic acid is CCCCCCCC(CC(=O)O)OC(=O)CC(CCCCCCC)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]oxydecanoyloxy]decanoic acid?
The InChIKey is GMXDYFKHLXQOCJ-YFQJKQORSA-N. The full InChI is InChI=1S/C25H46O9/c1-3-5-7-9-11-13-18(15-21(27)28)33-22(29)16-19(14-12-10-8-6-4-2)34-25-24(31)23(30)20(26)17-32-25/h18-20,23-26,30-31H,3-17H2,1-2H3,(H,27,28)/t18?,19?,20-,23+,24-,25?/m1/s1.
What are the key properties of 3-[3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxydecanoyloxy]decanoic acid?
3-[3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxydecanoyloxy]decanoic acid has a molecular weight of 490.63 g/mol, XLogP of 3.31, 19 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]oxydecanoyloxy]decanoic acid is sourced from PubChem (CID 171608193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).