(3R)-3-[(3R)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxydecanoyl]oxydecanoic acid

C26H48O9 — CID 155058698

IUPAC(3R)-3-[(3R)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxydecanoyl]oxydecanoic acid
SMILESCCCCCCC[C@H](CC(=O)O)OC(=O)C[C@@H](CCCCCCC)OC1OC(C)C(O)C(O)C1O
InChIInChI=1S/C26H48O9/c1-4-6-8-10-12-14-19(16-21(27)28)34-22(29)17-20(15-13-11-9-7-5-2)35-26-25(32)24(31)23(30)18(3)33-26/h18-20,23-26,30-32H,4-17H2,1-3H3,(H,27,28)/t18?,19-,20-,23?,24?,25?,26?/m1/s1
InChIKeyPPMPLIBYTIWXPG-HTLUOKHZSA-N
MW504.66 g/mol
LogP3.70
Rot. Bonds19

About (3R)-3-[(3R)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxydecanoyl]oxydecanoic acid

(3R)-3-[(3R)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxydecanoyl]oxydecanoic acid (PubChem CID 155058698) has the molecular formula C26H48O9 and a molecular weight of 504.66 g/mol. Its IUPAC name is (3R)-3-[(3R)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxydecanoyl]oxydecanoic acid.

Molecular Properties

Compound Name(3R)-3-[(3R)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxydecanoyl]oxydecanoic acid
PubChem CID155058698
Molecular FormulaC26H48O9
Molecular Weight504.66 g/mol
Exact Mass504.33
IUPAC Name(3R)-3-[(3R)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxydecanoyl]oxydecanoic acid
SMILESCCCCCCC[C@H](CC(=O)O)OC(=O)C[C@@H](CCCCCCC)OC1OC(C)C(O)C(O)C1O
InChIInChI=1S/C26H48O9/c1-4-6-8-10-12-14-19(16-21(27)28)34-22(29)17-20(15-13-11-9-7-5-2)35-26-25(32)24(31)23(30)18(3)33-26/h18-20,23-26,30-32H,4-17H2,1-3H3,(H,27,28)/t18?,19-,20-,23?,24?,25?,26?/m1/s1
InChIKeyPPMPLIBYTIWXPG-HTLUOKHZSA-N
XLogP3.70
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.66
LogP ≤ 53.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3R)-3-[(3R)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxydecanoyl]oxydecanoic acid with MolForge

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Launch Full Analysis

Related Compounds

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
3-[3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydodecanoyloxy]dodecanoic acid
CID 101420107
3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyhexadecanoic acid
CID 58546576
3-[3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxydodec-7-enoyloxy]decanoic acid
CID 163115320
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
(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-[(2R,4S,5R)-4,5-dihydroxy-6-methyl-3-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxytetracosanoic acid
CID 58546575
3-[3-[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentanoyloxy]pentanoic acid
CID 90162007
(3R)-3-[2-[(3R)-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoyl]oxypropan-2-yl]decanoic acid
CID 129155809
3-[(3R)-3-[2,3-dihydroxy-4-methoxy-1-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxypentoxy]decanoyl]oxydecanoic acid
CID 146578756
[(3S)-1-[(3S)-1-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-1-oxodecan-3-yl]oxy-1-oxodecan-3-yl] (3S)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxydecanoate
CID 171353368

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(3R)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxydecanoyl]oxydecanoic acid?
The IUPAC name of (3R)-3-[(3R)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxydecanoyl]oxydecanoic acid (CID 155058698) is (3R)-3-[(3R)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxydecanoyl]oxydecanoic acid.
What is the SMILES notation for (3R)-3-[(3R)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxydecanoyl]oxydecanoic acid?
The canonical SMILES for (3R)-3-[(3R)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxydecanoyl]oxydecanoic acid is CCCCCCC[C@H](CC(=O)O)OC(=O)C[C@@H](CCCCCCC)OC1OC(C)C(O)C(O)C1O.
What is the InChIKey of (3R)-3-[(3R)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxydecanoyl]oxydecanoic acid?
The InChIKey is PPMPLIBYTIWXPG-HTLUOKHZSA-N. The full InChI is InChI=1S/C26H48O9/c1-4-6-8-10-12-14-19(16-21(27)28)34-22(29)17-20(15-13-11-9-7-5-2)35-26-25(32)24(31)23(30)18(3)33-26/h18-20,23-26,30-32H,4-17H2,1-3H3,(H,27,28)/t18?,19-,20-,23?,24?,25?,26?/m1/s1.
What are the key properties of (3R)-3-[(3R)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxydecanoyl]oxydecanoic acid?
(3R)-3-[(3R)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxydecanoyl]oxydecanoic acid has a molecular weight of 504.66 g/mol, XLogP of 3.70, 19 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(3R)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxydecanoyl]oxydecanoic acid is sourced from PubChem (CID 155058698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).