(3R,5R)-3-[(3R,5R)-3,5-dihydroxydecanoyl]oxy-5-hydroxydecanoic acid

C20H38O7 — CID 156580583

IUPAC(3R,5R)-3-[(3R,5R)-3,5-dihydroxydecanoyl]oxy-5-hydroxydecanoic acid
SMILESCCCCC[C@@H](O)C[C@@H](O)CC(=O)O[C@@H](CC(=O)O)C[C@H](O)CCCCC
InChIInChI=1S/C20H38O7/c1-3-5-7-9-15(21)11-17(23)13-20(26)27-18(14-19(24)25)12-16(22)10-8-6-4-2/h15-18,21-23H,3-14H2,1-2H3,(H,24,25)/t15-,16-,17-,18-/m1/s1
InChIKeyCTNBQIWYCDDZAM-BRSBDYLESA-N
MW390.52 g/mol
LogP2.79
Rot. Bonds17

About (3R,5R)-3-[(3R,5R)-3,5-dihydroxydecanoyl]oxy-5-hydroxydecanoic acid

(3R,5R)-3-[(3R,5R)-3,5-dihydroxydecanoyl]oxy-5-hydroxydecanoic acid (PubChem CID 156580583) has the molecular formula C20H38O7 and a molecular weight of 390.52 g/mol. Its IUPAC name is (3R,5R)-3-[(3R,5R)-3,5-dihydroxydecanoyl]oxy-5-hydroxydecanoic acid.

Molecular Properties

Compound Name(3R,5R)-3-[(3R,5R)-3,5-dihydroxydecanoyl]oxy-5-hydroxydecanoic acid
PubChem CID156580583
Molecular FormulaC20H38O7
Molecular Weight390.52 g/mol
Exact Mass390.26
IUPAC Name(3R,5R)-3-[(3R,5R)-3,5-dihydroxydecanoyl]oxy-5-hydroxydecanoic acid
SMILESCCCCC[C@@H](O)C[C@@H](O)CC(=O)O[C@@H](CC(=O)O)C[C@H](O)CCCCC
InChIInChI=1S/C20H38O7/c1-3-5-7-9-15(21)11-17(23)13-20(26)27-18(14-19(24)25)12-16(22)10-8-6-4-2/h15-18,21-23H,3-14H2,1-2H3,(H,24,25)/t15-,16-,17-,18-/m1/s1
InChIKeyCTNBQIWYCDDZAM-BRSBDYLESA-N
XLogP2.79
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 52.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-3-[(3R,5R)-3,5-dihydroxydecanoyl]oxy-5-hydroxydecanoic acid?
The IUPAC name of (3R,5R)-3-[(3R,5R)-3,5-dihydroxydecanoyl]oxy-5-hydroxydecanoic acid (CID 156580583) is (3R,5R)-3-[(3R,5R)-3,5-dihydroxydecanoyl]oxy-5-hydroxydecanoic acid.
What is the SMILES notation for (3R,5R)-3-[(3R,5R)-3,5-dihydroxydecanoyl]oxy-5-hydroxydecanoic acid?
The canonical SMILES for (3R,5R)-3-[(3R,5R)-3,5-dihydroxydecanoyl]oxy-5-hydroxydecanoic acid is CCCCC[C@@H](O)C[C@@H](O)CC(=O)O[C@@H](CC(=O)O)C[C@H](O)CCCCC.
What is the InChIKey of (3R,5R)-3-[(3R,5R)-3,5-dihydroxydecanoyl]oxy-5-hydroxydecanoic acid?
The InChIKey is CTNBQIWYCDDZAM-BRSBDYLESA-N. The full InChI is InChI=1S/C20H38O7/c1-3-5-7-9-15(21)11-17(23)13-20(26)27-18(14-19(24)25)12-16(22)10-8-6-4-2/h15-18,21-23H,3-14H2,1-2H3,(H,24,25)/t15-,16-,17-,18-/m1/s1.
What are the key properties of (3R,5R)-3-[(3R,5R)-3,5-dihydroxydecanoyl]oxy-5-hydroxydecanoic acid?
(3R,5R)-3-[(3R,5R)-3,5-dihydroxydecanoyl]oxy-5-hydroxydecanoic acid has a molecular weight of 390.52 g/mol, XLogP of 2.79, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-3-[(3R,5R)-3,5-dihydroxydecanoyl]oxy-5-hydroxydecanoic acid is sourced from PubChem (CID 156580583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).