(2S,3S,4R,6R)-3-[(2S,3S,4R,6R)-3-hydroxy-2,4,6-trimethyloctanoyl]oxy-2,4,6-trimethyloctanoic acid

C22H42O5 — CID 10905154

IUPAC(2S,3S,4R,6R)-3-[(2S,3S,4R,6R)-3-hydroxy-2,4,6-trimethyloctanoyl]oxy-2,4,6-trimethyloctanoic acid
SMILESCC[C@@H](C)C[C@@H](C)[C@H](O)[C@H](C)C(=O)O[C@@H]([C@H](C)C[C@H](C)CC)[C@H](C)C(=O)O
InChIInChI=1S/C22H42O5/c1-9-13(3)11-15(5)19(23)17(7)22(26)27-20(18(8)21(24)25)16(6)12-14(4)10-2/h13-20,23H,9-12H2,1-8H3,(H,24,25)/t13-,14-,15-,16-,17+,18+,19+,20+/m1/s1
InChIKeyZQEUMOKDJCSNHB-IHRHECOVSA-N
MW386.57 g/mol
LogP4.76
Rot. Bonds13

About (2S,3S,4R,6R)-3-[(2S,3S,4R,6R)-3-hydroxy-2,4,6-trimethyloctanoyl]oxy-2,4,6-trimethyloctanoic acid

(2S,3S,4R,6R)-3-[(2S,3S,4R,6R)-3-hydroxy-2,4,6-trimethyloctanoyl]oxy-2,4,6-trimethyloctanoic acid (PubChem CID 10905154) has the molecular formula C22H42O5 and a molecular weight of 386.57 g/mol. Its IUPAC name is (2S,3S,4R,6R)-3-[(2S,3S,4R,6R)-3-hydroxy-2,4,6-trimethyloctanoyl]oxy-2,4,6-trimethyloctanoic acid.

Molecular Properties

Compound Name(2S,3S,4R,6R)-3-[(2S,3S,4R,6R)-3-hydroxy-2,4,6-trimethyloctanoyl]oxy-2,4,6-trimethyloctanoic acid
PubChem CID10905154
Molecular FormulaC22H42O5
Molecular Weight386.57 g/mol
Exact Mass386.30
IUPAC Name(2S,3S,4R,6R)-3-[(2S,3S,4R,6R)-3-hydroxy-2,4,6-trimethyloctanoyl]oxy-2,4,6-trimethyloctanoic acid
SMILESCC[C@@H](C)C[C@@H](C)[C@H](O)[C@H](C)C(=O)O[C@@H]([C@H](C)C[C@H](C)CC)[C@H](C)C(=O)O
InChIInChI=1S/C22H42O5/c1-9-13(3)11-15(5)19(23)17(7)22(26)27-20(18(8)21(24)25)16(6)12-14(4)10-2/h13-20,23H,9-12H2,1-8H3,(H,24,25)/t13-,14-,15-,16-,17+,18+,19+,20+/m1/s1
InChIKeyZQEUMOKDJCSNHB-IHRHECOVSA-N
XLogP4.76
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.57
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,6R)-3-[(2S,3S,4R,6R)-3-hydroxy-2,4,6-trimethyloctanoyl]oxy-2,4,6-trimethyloctanoic acid?
The IUPAC name of (2S,3S,4R,6R)-3-[(2S,3S,4R,6R)-3-hydroxy-2,4,6-trimethyloctanoyl]oxy-2,4,6-trimethyloctanoic acid (CID 10905154) is (2S,3S,4R,6R)-3-[(2S,3S,4R,6R)-3-hydroxy-2,4,6-trimethyloctanoyl]oxy-2,4,6-trimethyloctanoic acid.
What is the SMILES notation for (2S,3S,4R,6R)-3-[(2S,3S,4R,6R)-3-hydroxy-2,4,6-trimethyloctanoyl]oxy-2,4,6-trimethyloctanoic acid?
The canonical SMILES for (2S,3S,4R,6R)-3-[(2S,3S,4R,6R)-3-hydroxy-2,4,6-trimethyloctanoyl]oxy-2,4,6-trimethyloctanoic acid is CC[C@@H](C)C[C@@H](C)[C@H](O)[C@H](C)C(=O)O[C@@H]([C@H](C)C[C@H](C)CC)[C@H](C)C(=O)O.
What is the InChIKey of (2S,3S,4R,6R)-3-[(2S,3S,4R,6R)-3-hydroxy-2,4,6-trimethyloctanoyl]oxy-2,4,6-trimethyloctanoic acid?
The InChIKey is ZQEUMOKDJCSNHB-IHRHECOVSA-N. The full InChI is InChI=1S/C22H42O5/c1-9-13(3)11-15(5)19(23)17(7)22(26)27-20(18(8)21(24)25)16(6)12-14(4)10-2/h13-20,23H,9-12H2,1-8H3,(H,24,25)/t13-,14-,15-,16-,17+,18+,19+,20+/m1/s1.
What are the key properties of (2S,3S,4R,6R)-3-[(2S,3S,4R,6R)-3-hydroxy-2,4,6-trimethyloctanoyl]oxy-2,4,6-trimethyloctanoic acid?
(2S,3S,4R,6R)-3-[(2S,3S,4R,6R)-3-hydroxy-2,4,6-trimethyloctanoyl]oxy-2,4,6-trimethyloctanoic acid has a molecular weight of 386.57 g/mol, XLogP of 4.76, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,6R)-3-[(2S,3S,4R,6R)-3-hydroxy-2,4,6-trimethyloctanoyl]oxy-2,4,6-trimethyloctanoic acid is sourced from PubChem (CID 10905154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).